| 1998, 1999, 2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008, 2009, 2010, 2011, 2012, 2013, 2014, 2015, 2016, 2017, 2018, 2019, 2020, 2021, 2022, 2023 submitted/in press, non-articles. Some links will for copyright reasons only work if your institution has subscribed to the corresponding journal. If you are not able to download the required paper I will be happy to send you a reprint. All journal articles are copyright of the respective institutions. They may be downloaded for personal and scientific use only. The DOI links should normally be the most reliable. Some of the more recent papers are linked on Orcid |
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Articles19981. Roland Faller, Lorenz Kramer: Phase chaos in the anisotropic complex Ginzburg-Landau Equation, Phys. Rev. E57(6), R6249-6252 (1998) (patt-sol/9712002 DOI 10.1103/PhysRevE.57.R6249) |
19992. Roland Faller, Lorenz Kramer: Ordered defect chains in the 2D anisotropic complex Ginzburg-Landau equation, Chaos, Solitons & Fractals 10(4-5), 745-752 (1999). 3. Roland Faller, Alexander Kolb, Florian Müller-Plathe: Local chain ordering in amorphous polymer melts: Influence of chain stiffness, PCCP 1(9), 2071-2076 (1999) (cond-mat/9901237, DOI 10.1039/a809796h) 4. Roland Faller, Heiko Schmitz, Oliver Biermann, Florian Müller-Plathe: Automatic Parameterization of Force Fields for Liquids by Simplex Optimization, J. Comput. Chem. 20(10), 1009-1017 (1999) (physics/9902056, DOI 10.1002/(SICI)1096-987X(19990730)20:10<1009::AID-JCC3>3.0.CO;2-C) 5. Roland Faller, Mathias Pütz, Florian Müller-Plathe: Orientation Correlation in simplified Models of Polymer Melts, Int. J. Mod. Phys. C, 10(2&3), 355-360 (1999) (cond-mat/9808250, DOI 10.1142/S0129183199000267) 6. Heiko Schmitz, Roland Faller, and Florian Müller-Plathe: Molecular Mobility in Cyclic Hydrocarbons – A Simulation Study, J. Phys. Chem. B, 103(44), 9731-9737 (1999) (DOI 10.1021/jp990761s) |
20007. Florian Müller-Plathe, Heiko Schmitz, and Roland Faller: Molecular Simulation in Polymer Science: Understanding Experiments Better, Prog. Theor. Phys. Supplement 138 311-319 (2000) (DOI 10.1143/PTPS.138.311) (Proceedings of the Fifth International Conference on Computational Physics, Kanazawa, Japan 1999) 8. Roland Faller, Florian Müller-Plathe, and Andreas Heuer: Local Reorientation Dynamics of Semiflexible Polymers in the Melt, Macromolecules, 33(17) 6602-6610 (2000) (cond-mat/0005432, DOI 10.1021/ma000058y) 9. Hendrik Meyer, Oliver Biermann, Roland Faller, Dirk Reith, and Florian Müller-Plathe: Coarse Graining of Nonbonded Inter-Particle Potentials Using Automatic Simplex Optimization to Fit Structural Properties, J. Chem. Phys. 113(15) 6264-6275 (2000) (cond-mat/0008339, DOI 10.1063/1.1308542) |
200110. Roland Faller, Florian Müller-Plathe, Manolis Doxastakis, and Doros Theodorou: Local Structure and Dynamics of trans-polyisoprene oligomers, Macromolecules 34(5) 1436-1448 (2001) (cond-mat/0012391,DOI 10.1021/ma0016782) 11. Roland Faller, and Florian Müller-Plathe: Chain stiffness intensifies the reptation characteristics of polymer dynamics in the melt, ChemPhysChem 2(3) 180-184 (2001) (cond-mat/0005192, DOI 10.1002/1439-7641(20010316)2:3<180::AID-CPHC180>3.0.CO;2-Z) |
200212. Roland Faller, and Florian Müller-Plathe: Multi-scale modelling of poly(isoprene) melts, Polymer 43(2) 621-628 (2002) (cond-mat/0010293, DOI 10.1016/S1089-3156(01)00013-7) 13. Roland Faller, and Juan J. de Pablo: Constant Pressure Hybrid Molecular Dynamics-Monte Carlo Simulations J. Chem. Phys. 116(1) 55-59 (2002) (cond-mat/0109376, DOI 10.1063/1.1420460) Erratum J. Chem. Phys. 119(14) 7605 (2003) ( DOI 10.1063/1.1609976) 14. Roland Faller, Qiliang Yan, and Juan J. de Pablo: Multicanonical parallel tempering J. Chem. Phys. 116(13) 5419-5423 (2002) (cond-mat/0201179, DOI 10.1063/1.1456504) 15. Roland Faller: Structure and mobility of cyclohexane as a solvent for Trans-Polyisoprene, PCCP 4(11) 2269-2272 (2002) (physics/0203022, DOI 10.1039/b111437a) 16. Qiliang Yan, Roland Faller, and Juan J. de Pablo: Density of States Monte Carlo Method for Simulation of Fluids, J. Chem. Phys. 116(20) 8745-8749 (2002) (cond-mat/0201470, DOI 10.1063/1.1463055) 17. Evelina B. Kim, Roland Faller, Qiliang Yan, Nicholas L. Abbott, and Juan J. de Pablo: Potential of Mean Force between a Spherical Particle Suspended in a Nematic Liquid Crystal and a Substrate, J. Chem. Phys. 117(16) 7781-7787 (2002) (cond-mat/0208022, DOI 10.1063/1.1508365) |
200318. Roland Faller, and Dirk Reith: Properties of Poly (isoprene) – Model Building in the Melt and in Solution Macromolecules 36(14) 5406-5414 (2003) (cond-mat/0211374, DOI 10.1021/ma025877s) 19. Roland Faller, and Juan J. de Pablo: Density of States of a binary Lennard-Jones glass J. Chem. Phys. 119(8) 4405-4408 (2003) (cond-mat/0305666, DOI 10.1063/1.1508365) 20. Manolis Doxastakis, Doros N. Theodorou, George Fytas, Friedrich Kremer, Roland Faller, Florian Müller-Plathe, and Nikos Hadjichristidis: Chain and local dynamics of polyisoprene by experiments and computer simulations J. Chem. Phys. 119(13), 6883-6894 (2003) (DOI 10.1063/1.1603720) 21. Amadeu K. Sum, Roland Faller and Juan J. de Pablo: Molecular Simulation Study of Phospholipid Bilayers and Insights of the Interactions with Disaccharides Biophys J 85(5) 2830-2844 (2003) (DOI 10.1016/S0006-3495(03)74706-7) 22. Roland Faller and Tonya L. Kuhl: Modeling the binding of cholera-toxin to a lipid membrane by a non-additive two-dimensional hard disk model Soft Materials 1(3), 343-352 (2003) (DOI 10.1081/SMTS-120026965 ) |
200423. Roland Faller: Correlation of Static and Dynamic Inhomogeneities in Polymer Mixtures: A Computer Simulation of Polyisoprene and Polystyrene Macromolecules 37(3), 1095-1101 (2004) (DOI 10.1021/ma034991n) 24. Roland Faller: Automatic Coarse Graining of Polymers Polymer 45(11), 3869-3876 (2004) (cond-mat/0311358,DOI 10.1016/j.polymer.2003.11.053) 25. Brian J. Banaszak, Roland Faller, and Juan J. de Pablo: Simulation of the Effects of Chain Architecture on the Sorption of Ethylene in Polyethylene J. Chem. Phys. 120(23)11304-11315 (2004)(DOI 10.1063/1.1751178) 26. Chad E. Miller, Jarek Majewski, Roland Faller, Sushil K. Satija, and Tonya L. Kuhl: Cholera Toxin Assault on Lipid Monolayers Containing Ganglioside GM1 Biophys J 86(6)3700-3708 (2004) (DOI 10.1529/biophysj.103.032508) 27. Roland Faller, and Siewert-Jan Marrink: Simulation of Domain Formation in DLPC-DSPC Mixed Bilayers Langmuir20(18) 7686-7693 (2004) (DOI 10.1021/la0492759) 28. Bryan W. Lee, Roland Faller, Amadeu K. Sum, Ilpo Vattulainen, Michael Patra, and Mikko Karttunen: Structural Effects of Small Molecules on Phospholipid Bilayers Investigated by Molecular Simulations Fluid Phase Equilibria 225 63-68 (2004) (physics/0407083, DOI 10.1016/j.fluid.2004.07.008) |
200529. Chad E. Miller, Jarek Majewski, Kristian Kjaer, Martin Weygand, Roland Faller, Sushil Satija, and Tonya L. Kuhl: Neutron and X-ray scattering studies of cholera toxin interactions with lipid monolayers at the air-liquid interface Colloids and Surfaces B: Biointerfaces 40(3-4) 159-163 (2005) (DOI 10.1016/j.colsurfb.2004.10.009) 30. Allison N. Dickey and Roland Faller: Investigating Interactions of Biomembranes and Alcohols: A Multiscale Approach J Polym Sci B 43(8) 1025-1032(2005) (physics/0412156,DOI 10.1002/polb.20392) 31. Qi Sun and Roland Faller: Molecular Dynamics of a Polymer in Mixed Solvent: Atactic Polystyrene in a mixture of Cyclohexane and N,N-dimethylformamide J. Phys. Chem. B 109(33) 15714-15723 (2005) (DOI 10.1021/jp045400d) 32. Qi Sun and Roland Faller: Systematic Coarse-Graining of Atomistic Models for Simulation of Polymeric Systems Computers & Chemical Engineering 29(11-12) 2380-2385 (2005) (DOI 10.1016/j.compchemeng.2005.05.026) |
200633. Qi Sun and Roland Faller: Crossover from unentangled to entangled Dynamics in a systematically coarse-grained Polystyrene melt Macromolecules 39(2) 812-820 (2006) (DOI 10.1021/ma0514774) 34. Michael Patra, Emppu Salonen, Emma Terämä, Ilpo Vattulainen, Roland Faller, Bryan W. Lee, Juha Holopainen, and Mikko Karttunen: Under the influence of alcohol: The effect of ethanol and methanol on lipid bilayers Biophys J 90(4) 1121-1135 (2006) (DOI 10.1529/biophysj.105.062364, cond-mat/0408122) 35. Qi Sun, and Roland Faller: Systematic coarse-graining of a polymer blend: Polyisoprene and Polystyrene J Chem Theor Comp 2(3) 607-615 (2006) (DOI 10.1021/ct600065v) 36. Jayeeta Ghosh, Brian Y. Wong, Qi Sun, Florence R. Pon, and Roland Faller: Simulations of Glasses: Multiscale Modeling and Density of States Monte Carlo Simulations Molecular Simulation 32(3-4) 175-184 (2006) (DOI 10.1080/08927020600592985) 37. Jeff Switzer, Sandra Bennun, Margie L. Longo, Ahmet Palazoglu and Roland Faller: Karhunen-Loeve analysis for pattern description in phase separated lipid bilayer systems J Chem Phys 124(23) 234906 (2006) (DOI 10.1063/1.2203071) 38. Jayeeta Ghosh, and Roland Faller: A comparative molecular simulation study of the glass former ortho-terphenyl in bulk and free standing films J Chem Phys 125(4) 044506 (2006) (DOI 10.1063/1.2210941) |
200739. Brian Y. Wong and Roland Faller: Phase Behavior and Dynamic Heterogeneities in Lipids: A Coarse-Grained Simulation Study of DPPC-DPPE Mixtures Biochim. Biophys. Acta (Biomembranes) 1768(3) 620-627 (2007) (DOI 10.1016/j.bbamem.2006.12.009) 40. Allison N. Dickey and Roland Faller: How Alcohol Chain-Length and Concentration Modulate Hydrogen Bond Formation in a Lipid Bilayer Biophys J 92(7) 2366-2377 (2007) (DOI 10.1529/biophysj.106.097022) 41. Qi Sun, and Roland Faller: Phase Separation in Polyisoprene/Polystyrene Blends by a Systematically Coarse-Grained Model J Chem Phys 126(14) 144908 (2007) (DOI 10.1063/1.2715588) 42. Sandra V. Bennun, Margie L. Longo and Roland Faller: Phase and mixing behavior in two-component lipid bilayers: A molecular dynamics study in DLPC/DSPC mixtures J Phys Chem B 111(32) 9504-9512 (2007)(DOI 10.1021/jp072101q) 43. Masaomi Hatakeyama and Roland Faller: Coarse Grained Simulation of ABA Triblock Copolymers in Thin Films Phys Chem Chem Phys 9(33) 4662-4672 (2007) (DOI 10.1039/b702251g) 44. Jayeeta Ghosh and Roland Faller: State Point Dependence of Systematically Coarse-Grained Potentials Molecular Simulation 33(9 & 10) 759-767 (2007) (DOI 10.1080/08927020701275050) 45. Sandra V. Bennun, Allison N. Dickey, Chenyue Xing and Roland Faller: Simulations of Biomembrane and Water: Important Technical Aspects Fluid Phase Equilibria 261(1-2) 18-25 (2007) (DOI 10.1016/j.fluid.2007.07.056) 46. Qi Sun, Florence R. Pon, and Roland Faller: Multiscale modeling of Polystyrene in various environments Fluid Phase Equilibria 261(1-2) 35-40 (2007) (DOI 10.1016/j.fluid.2007.05.020) 47. Sandra V. Bennun, Margie L. Longo and Roland Faller: Molecular Scale Structure in fluid-gel Patterned Bilayers: Stability of Interfaces and Transmembrane Distribution Langmuir 23(25) 12465-12468 (2007) (Letter)(DOI 10.1021/la701370t) |
200848. Jayeeta Ghosh and Roland Faller: Comparing the density of states of binary Lennard Jones glasses in bulk and film J Chem Phys 128(12) 124509 (2008) (DOI 10.1063/1.2883697) 49. Joshua D. Deetz, Roland Faller and Ahmet Palazoglu: Characterization of Domain Instabilities in Lipid Bilayers by Karhunen-Loeve Analysis Biochim. Biophys. Acta (Biomembranes) 1778(4) 1154-1180 (2008) (DOI 10.1016/j.bbamem.2007.12.027) 50. Chenyue Xing and Roland Faller: Interactions of Lipid Bilayers with Supports: A coarse-grained Molecular Simulation Study J Phys Chem B 112(23) 7086-7094 (2008) (DOI 10.1021/jp077305l), selected for Cover Art Issue of June 12, 2008 51. Allison N. Dickey, and Roland Faller: Examining the Contributions of Lipid Shape and Head Group Charge on Bilayer Behavior Biophys J 95(6) 2636-2646 (2008) (DOI 10.1529/biophysj.107.128074) 52. Sandra V. Bennun, Roland Faller, and Margie L. Longo: Drying and rehydration of DLPC/DSPC symmetric and asymmetric lipid bilayers: a combined AFM and fluorescence microscopy study Langmuir 24(18) 10371-10381 (2008) (DOI 10.1021/la8016694) 53. Matthew I. Hoopes, Markus Deserno, Margie L. Longo, and Roland Faller: Coarse-grained modeling of interactions of lipid bilayers with supports J Chem Phys 129(17) 175102 (2008) (DOI 10.1063/1.3008060) 54. Allison N. Dickey, and Roland Faller: Behavioral Differences between Phosphatidic Acid and Phosphatidylcholine in the presence of the Nicotinic Acetylcholine Receptor Biophys J 95(12) 5637-5647 (2008) (DOI 10.1529/biophysj.108.136895) |
200955. Allison N. Dickey, Wen-Sau Yim and Roland Faller: Using ergosterol to mitigate the deleterious effects of ethanol on bilayer structure J Phys Chem B 113(8) 2388-2397 (2009) (DOI 10.1021/jp803092z) 56. Sandra V. Bennun, Matthew I. Hoopes, Chenyue Xing, and Roland Faller: Coarse Grained Modeling of Lipids Chem Phys Lip 159(2) 59-66(2009) (DOI 10.1016/j.chemphyslip.2009.03.003) 57. Michael J. Skaug, Marjorie L. Longo, and Roland Faller: Computational Studies of Texas Red-1,2-Dihexadecanoyl-sn-glycero-3-phosphoethanolamine-Model Building and Applications J Phys Chem B 113(25) 8758-8766 (2009) (DOI 10.1021/jp902877y) 58. Jayeeta Ghosh, Masaomi Hatakeyama, Petra Träskelin, Chenyue Xing and Roland Faller: Molecular Modeling in confined polymer and biomembrane systems Songklanakarin J Sci Tech 31(2) 167-173 (2009) (Journal Link) 59. Elena A. Golovina, Andrey V. Golovin, Folkert A. Hoekstra, Roland Faller: Water replacement hypothesis in atomic details – factors determining area per lipid in dehydrated stack bilayers Biophys J 97(2) 490-499 (2009) (DOI 10.1016/j.bpj.2009.05.007) 60. Chenyue Xing O. H. Samuli Ollila, Ilpo Vattulainen, and Roland Faller: Asymmetric Nature of Lateral Pressure Profiles in Supported Lipid Membranes and Its Implications for Membrane Protein Functions Soft Matter 5(17) 3158-3161 (2009) (Communication, DOI 10.1039/b901664c) 61. Chenyue Xing and Roland Faller: Coarse-Grained Simulations of Supported and Unsupported Lipid MonolayersSoft Matter 5(22) 4526-4530 (2009) (DOI 10.1039/b912719d) 62. Chenyue Xing and Roland Faller: Density imbalances and free energy of lipid transfer in supported lipid bilayersJ Chem Phys 131(17) 175104 (2009) (DOI 10.1063/1.3262315) This article is featured in JCP:BioChemical Physics3(11) and in the Virtual Journal of Biological Physics Research 18(10). 63. Ian G. Elliott, Dennis E. Mulder, Petra T. Träskelin, John R. Ell, Timothy E. Patten, Tonya L. Kuhl, and Roland Faller: Confined Polymer Systems: Synergies between Simulations and Neutron Experiments Soft Matter 5(23) 4612-4622 (2009) (DOI 10.1039/b910693f) 64. Petra Träskelin, Tonya L. Kuhl, and Roland Faller: Molecular dynamics simulations of polystyrene melts and brushes under confinement Phys Chem Chem Phys 11(47) 11332-11342 (2009) (DOI 10.1039/b911311h) 65. John R. Ell, Dennis E. Mulder, Roland Faller, Timothy E. Patten, Tonya L. Kuhl: Structural Determination of High Density, ATRP Grown Polystyrene Brushes by Neutron Surface Reflectivity Macromolecules 42(24) 9523-9527 (2009) (DOI 10.1021/ma901239d) |
201066. David M. Huang, Roland Faller, Khan Do, Adam J. Moule: Coarse-grained computer simulations of polymer/fullerene bulk heterojunctions for organic photovoltaic applications J Chem Theor Comp 6(2) 527-537 (2010) (DOI 10.1021/ct900496t) 67. Emel I. Goksu, Matthew I. Hoopes, Barbara A. Nellis, Chenyue Xing, Roland Faller, Curtis W. Frank, Subhash H. Risbud, Josef H. Satcher, Marjorie L. Longo: Silica Xerogel/Aerogel-Supported Bilayers: Consequences of Surface Corrugation Biophysica et Biochimica Acta – Biomembranes 1798(4) 719-729 (2010) (DOI 10.1016/j.bbamem.2009.09.007) 68. Juan M. Vanegas, Roland Faller, and Marjorie L. Longo: The influence of ethanol on Lipid/Sterol Membranes: Phase Diagram Construction from AFM Imaging Langmuir 26(13) 10415-10418 (2010) (DOI 10.1021/la1012268) 69. Elena A. Golovina, Andrey V. Golovin, Folkert A. Hoekstra, Roland Faller: Water replacement hypothesis in atomic details – the effect of trehalose on the structure of single dehydrated POPC bilayers Langmuir 26(13) 11118-11126 (2010) (DOI 10.1021/la100891x) 70. Astrid Maaß, Emine D. Tekin, Anton Schüller, Ahmet Palazoglu, Dirk Reith, Roland Faller: Folding and Unfolding Characteristics of Short Beta Strand Peptides under Different Environmental Conditions and Starting Configurations Biophysica et Biochimica Acta – Proteins and Proteomics 1804(10) 2003-2015 (2010) (DOI 10.1016/j.bbapap.2010.06.019) 71. Ian G. Elliott, Tonya L. Kuhl, Roland Faller: A Molecular Simulation Study of the Structure of High Density Polymer Brushes in Good Solvent Macromolecules 43(21) 9131-9138 (2010) (DOI 10.1021/ma101252c) 72. Khanh Do, David M. Huang, Roland Faller, Adam J. Moule: A comparative MD study of organic polymer semiconductors P3HT and PBTTT Phys Chem Chem Phys 12 (44) 14735-14739 (2010) (DOI 10.1039/C0CP00785D) |
201173. David M. Huang, Adam J. Moule, Roland Faller: Characterization of Polymer-Fullerene Mixtures for Organic Photovoltaics by Systematically Coarse Grained Molecular Simulation Fluid Phase Equilibria 302 (1-2) 21-25 (2011) (DOI 10.1016/j.fluid.2010.07.025) 74. Matthew I. Hoopes, Roland Faller, Marjorie L. Longo: Lipid Domain Depletion at Small Localized Bends Imposed by a Step Geometry Langmuir 27(6) 2783-2788 (2011) (DOI 10.1021/la104504p) 75. Juan M. Vanegas, Marjorie L. Longo, Roland Faller: Crystalline, Ordered and Disordered Lipid Membranes: Convergence of Stress Profiles due to Ergosterol J Am Chem Soc 133(11) 3720-3723 (2011) (DOI 10.1021/ja110327r) (Communication) 76. Matthew I. Hoopes, Massimo G. Noro, Marjorie L. Longo, Roland Faller: Bilayer Structure and Lipid Dynamics in a Model Stratum Corneum with Oleic Acid J Phys Chem B 115(12) 3164-3171 (2011) (DOI 10.1021/jp109563s) 77. Michael J. Skaug, Roland Faller, Marjorie L. Longo: Correlating Anomalous Diffusion with Membrane Structure Using Single Molecule Tracking and AFM J Chem Phys 134(21) 215101 (2011) (DOI 10.1063/1.3596377). This article is featured in JCP:BioChemical Physics 5(6) and Virtual Journal of Biological Physics Research 21(12). 78. Michael J. Skaug, Marjorie L. Longo, Roland Faller: The Impact of Texas Red on Lipid Bilayer Properties J Phys Chem B 115(26) 8500-8505 (2011) (DOI 10.1021/jp203738m) 79. Matthew I. Hoopes, Marjorie L. Longo, Roland Faller: Computational Modeling of Curvature Effects in Supported Lipid Bilayers Current Nanoscience 7(5) 716-720 (2011) (DOI 10.2174/157341311797483682) 80. Beste Bayramoglu, Roland Faller: Structural Properties of Polystyrene in Different Environments: A Molecular Dynamics Study Phys Chem Chem Phys 13(40) 18107-18114 (2011) (DOI 10.1039/C1CP21724K) |
201281. Giulia Rossi, Ian G. Elliott, Tapio Ala-Nissila, Roland Faller: Molecular Dynamics study of a MARTINI coarse-grained polystyrene brush in good solvent: Structure and dynamics Macromolecules 45(1) 563–571 (2012) (DOI 10.1021/ma201980k) 82. Shou-Chuang Yang, Roland Faller: Pressure and Surface Tension Control Self-Assembled Structures in Mixtures of Pegylated and Non-Pegylated Lipids Langmuir 28(4) 2275-2280 (2012) (DOI 10.1021/la203850z) 83. Juan M. Vanegas, Maria F. Contreras, Roland Faller, Marjorie L. Longo: Role of unsaturated lipid and ergosterol in ethanol tolerance of model yeast biomembranes Biophys J 102(3) 507-516 (2012) (DOI 10.1016/j.bpj.2011.12.038) 84. Ian G. Elliott, Tonya L. Kuhl, Roland Faller: A Molecular Dynamics Technique to Extract Forces in Soft Matter Systems Under Compression With Constant Solvent Chemical Potential J Chem Theor Comput 8(3) 1072-1077 (2012) (DOI 10.1021/ct2005984) 85. Nazar Ileri, Pieter Stroeve, Ahmet Palazoglu, Roland Faller, Saleem Zaidi, Hoang Nguyen, Jeremy Britten, Sonia E. Létant, Joseph W. Tringe: Fabrication of practical silicon-based nanoporous membranes Journal of Micro/Nanolithography, MEMS, and MOEMS (JM3) 11(1) 013012 (2012) (DOI 10.1117/1.JMM.11.1.013012) 86. Nazar Ileri, Sonia E. Letant, Ahmet Palazoglu, Pieter Stroeve, Joseph W. Tringe, Roland Faller: Mesoscale Molecular Dynamics Simulations of Biomolecular Transport through Nanofilters with Tapered and Cylindrical Geometries Phys Chem Chem Phys 14(43) 15066-15077 (2012)(DOI 10.1039/C2CP42577G) 87. Chueh Liu, Roland Faller: Conformational, Dynamical and Tensional Study of Tethered Bilayer Lipid Membranes in Coarse-Grained Molecular Simulations Langmuir 28(45) 15907-15915 (2012) (DOI 10.1021/la303511p) 88. Beste Bayramoglu, Roland Faller: Coarse-grained Modeling of Polystyrene in Various Environments by Iterative Boltzmann Inversion Macromolecules 45(22) 9205-9219 (2012) (DOI 10.1021/ma301280b) |
201389. Nazar Ileri, Roland Faller, Ahmet Palazoglu, Sonia E. Létant, Joseph W. Tringe, Pieter Stroeve: Molecular Transport of Proteins through Nanoporous Membranes Fabricated by Interferometric Lithography Phys Chem Chem Phys 15(3) 965-971 (2013) (DOI 10.1039/C2CP43400H) 90. Ian G. Elliott, Tonya L. Kuhl, Roland Faller: Compression of High Grafting Density Opposing Polymer Brushes Using Molecular Dynamics Simulations in Explicit Solvent Journal of Physical Chemistry B 117(15) 4134-4141 (2013) (DOI 10.1021/jp3118117) 91. Wei-Po Liao, Ian G. Elliott, Roland Faller, Tonya L. Kuhl: Normal and Shear Interactions between High Grafting Density Polymer Brushes Grown by Atom Transfer Radical Polymerization Soft Matter 9(24) 5753-5761 (2013) (DOI 10.1039/C3SM50261A) 92. David A. Welch, Roland Faller, James E. Evans, Nigel D. Browning: Simulating Realistic Imaging Conditions For In-Situ Liquid Microscopy Ultramicroscopy 135 36-42 (2013) (DOI 10.1016/j.ultramic.2013.05.010) 93. Sabrina Kemmerer, John C. Voss, Roland Faller: Molecular Dynamics Simulation of Dipalmitoylphosphatidylcholine modified with a MTSL nitroxide spin label in a lipid membrane BBA – Biomembranes 1828(11) 2770–2777 (2013) (DOI 10.1016/j.bbamem.2013.07.030) 94. Beste Bayramoglu, Roland Faller: Modeling of Polystyrene under Confinement: Exploring the Limits of Iterative Boltzmann Inversion Macromolecules 46(19) 7957–7976 (2013) (DOI 10.1021/ma400831g) |
201495. Joshua D. Deetz, Roland Faller: Parallel Optimization of a Reactive Force Field for Polycondensation of Alkoxysilanes J Phys Chem B 118 (37) 10966–10978 (2014) (DOI 10.1021/jp504138r) 96. Yusuke Kawanabe, Adam Moule, Roland Faller: Molecular Dynamics Study of the Local Structure of Photovoltaic Polymer PCDTBT J Chem Eng Data 59 (10) 2982–2986 (2014) (DOI 10.1021/je500101b) |
201597. Huan Wang, Baoqing Shentu, Roland Faller: Molecular Dynamics of different Polymer Blends Containing Poly(2,6-dimethyl-1,4-phenylene ether) PCCP 17(6) 4714-4723 (2015) (DOI 10.1039/C4CP03392B) 98. B. Layla Mehdi, Jiangfeng Qian, Eduard Nasybulin, Chiwoo Park, David A. Welch, Roland Faller, Hardeep Mehta, Wesley A. Henderson, Wu Xu, Chongmin M.Wang, James E. Evans, Jun Liu, Ji-Guang Zhang, Karl T. Mueller, and Nigel D. Browning: Observation and Quantification of Nanoscale Processes in Lithium Batteries by Operando Electrochemical (S)TEM Nano Letters 15(3) 2168-2173 (2015) (DOI 10.1021/acs.nanolett.5b00175) 99. David A. Welch, B. Layla Mehdi, Hannah J. Hatchell, Roland Faller, James E. Evans, Nigel D. Browning: Using Molecular Dynamics to quantify the electrical double layer and examine the potential for its direct observation in the in-situ TEM Advanced Structural and Chemical Imaging 1 1 (2015) (DOI 10.1186/s40679-014-0002-2) 100. Joseph W. Tringe, Nazar Ileri, Harold W. Levie, Pieter Stroeve, Vincent Ustach, Roland Faller and Philippe Renaud: Molecular Dynamics and Monte Carlo Simulations Resolve Apparent Diffusion Rate Differences for Proteins Confined in Nanochannels Chemical Physics 457 19-27 (2015) (DOI 10.1016/j.chemphys.2015.04.021) 101. Joshua D. Deetz, Roland Faller: Reactive Modeling of the Initial Stages of Alkoxysilane Polycondensation: Effects of Precursor Molecule Structure and Solution Composition Soft Matter 11(34) 6780-6789 (2015) (DOI 10.1039/C5SM00964B) 102. Joshua D. Deetz, Roland Faller: Reactive Molecular Dynamics Simulations of Siliceous Solids Polycondensed from Tetra- and Trihydroxysilane Journal of Non-Crystalline Solids 425 183-189 (2015) (DOI 10.1016/j.jnoncrysol.2015.09.007) 103. Mingyang Hu, Francesca Stanzione, Amadeu K. Sum, Roland Faller, Markus Deserno: Design Principles for Nanoparticles Enveloped by a Polymer-Tethered Lipid Membrane ACS Nano 9(10) 9942-9954 (2015) (DOI 10.10.1021/acsnano.5b03439) |
2016104. Huan Wang, Baoqing Shentu, Roland Faller: Refinement of a Coarse-Grained Model of Poly(2,6-dimethyl-1,4-phenylene ether) and its Application to blends of PPE and PS Molecular Simulation 42(4) 312-320 (2016) (DOI 10.1080/08927022.2015.1047368) 105. Haoyan Sha, Roland Faller: Molecular Simulation of Adsorption and Separation of Pure Noble Gases and Noble Gas Mixtures on Single Wall Carbon Nanotubes Computational Materials Science 114 160-166 (2016) (DOI 10.1016/j.commatsci.2015.12.031) 106. Chonticha Suwattanasophon, Peter Wolschann, Roland Faller: Molecular Dynamics Simulations on the Interaction of the Transmembrane NavAb Channel with Cholesterol and Lipids in the Membrane Journal of Biomolecular Structure & Dynamics 34(2) 318-326 (2016) (DOI 10.1080/07391102.2015.1030691) 107. David A. Welch, Taylor Woehl, Chiwoo Park, Roland Faller, James E. Evans, Nigel D. Browning: Understanding the Role of Solvation Forces on the Preferential Attachment of Nanoparticles in Liquid ACS Nano 10(1) 181-187 (2016) (DOI 10.1021/acsnano.5b06632) 108. Vitalie Botan, Vincent Ustach, Roland Faller, Kai Leonhard: Direct Phase Equilibrium Simulations of NIPAM Oligomers in Water J Phys Chem B 120(13) 3434–3440 (2016) (DOI 10.1016/10.1021/acs.jpcb.6b00228) 109. Joshua D. Deetz, Quynh Ngo, Roland Faller: Reactive Molecular Dynamics Simulations of the Silanization of Silica Substrates by Methoxysilanes and Hydroxysilanes Langmuir 32(28) 7045–7055 (2016) (DOI 10.1021/acs.langmuir.6b00934) 110. Haoyan Sha, Roland Faller: Quantum Chemistry Study of Curvature Effects on Boron Nitride Nanotube/Nanosheet for Gas Adsorption Phys Chem Chem Phys 18(29) 19944-19949 (2016) (DOI 10.1039/C6CP02540D) 111. Roland Faller: Molecular modeling of lipid probes and their influence on the membrane BBA Biomembranes 1858(10) 2353–2361 (2016)(DOI 10.1016/j.bbamem.2016.02.014) 112. Nazar Ileri-Ercan, Pieter Stroeve, Joseph W. Tringe, Roland Faller: Understanding the Interaction of Pluronics L61 and L64 with a DOPC Lipid Bilayer: An atomistic Molecular Dynamics Study Langmuir 32(39) 10026–10033 (2016) (DOI 10.1021/acs.langmuir.6b02360) 113. Vincent Ustach, Roland Faller: The Raspberry model for protein-like particles: ellipsoids and confinement in cylindrical pores European Phys J Spec Top 225(8) 1643–1662 (2016) (DOI 10.1140/epjst/e2016-60089-7, arxiv/1604.01829) 114. Shenli Zhang, Maria Perez-Page, Kelly Guan, Erick Yu, Joseph Tringe, Ricardo Castro, Roland Faller, Pieter Stroeve: Response to Extreme Temperatures of Mesoporous Silica MCM-41: Porous Structure Transformation Simulation and Modification of Gas Adsorption Properties Langmuir 32 (44), 11422–11431 (2016) (DOI 10.1021/acs.langmuir.6b02814) |
2017115. Shiva Emami, Sodeif Azadmard-Damirchi, Seyed Hadi Peighambardoust, Javad Hesari, Hadi Valizadeh, Roland Faller: Molecular Dynamics Simulations of Ternary Lipid Bilayers Containing Plant Sterol and Glucosylceramide Chemistry and Physics of Lipids 203, 24-32 (2017) (DOI 10.1016/j.chemphyslip.2017.01.003) 116. Thomas F. Harrelson, Yongqiang Cheng, Jun Li, Ian E. Jacobs, A. J. Ramirez-Cuesta, Roland Faller, Adam J. Moule: Identifying Atomic Scale Structure in Undoped/Doped Semicrystalline P3HT Using Inelastic Neutron Scattering Macromolecules 50 (6), 2424–2435 (2017) (DOI 10.1021/acs.macromol.6b02410) 117. Thomas F. Harrelson, Adam J. Moule, Roland Faller: Modeling organic electronic materials: bridging length and time scales Molecular Simulation 43 (10-11), 730-742 (2017) (DOI 10.1080/08927022.2016.1273526) 118. Bingxi Li, Guangrui Qian, Artem R. Oganov, Salah Eddine Boulfelfel, Roland Faller: Mechanism of the fcc-hcp Phase Transformation in Solid Ar J Chem Phys 146(21) 214502 (2017) (DOI 10.1063/1.4983167, arxiv/1603.05177) 119. Zhikun Wang, Jianbang Gao, Vincent Ustach, Chunling Li, Shuangqing Sun, Songqing Hu, Roland Faller: Tunable Permeability of Crosslinked Microcapsules from pH-Responsive Amphiphilic Diblock Copolymers: A Dissipative Particle Dynamics Study Langmuir 33(29) 7288–7297 (2017) (DOI 10.1021/acs.langmuir.7b01586) 120. Zhikun Wang, Shuangqing Sun, Chunling Li, Songqing Hu, Roland Faller: Controllable Microcapsule Morphologies from Cooperative Self-assembly of Copolymer-Copolymer Blends Soft Matter 13(35) 5877-5887 (2017) (DOI 10.1039/C7SM01194F) 121. Cliff McCold, Qiang Fu, Sahar Hihath, Ji-Min Han, Yaeir Halfon, Roland Faller, Klaus van Benthem, Ling Zang, Joshua Hihath: Ligand exchange based molecular doping in 2D hybrid molecule-nanoparticle arrays: length determines exchange efficiency and conductance change Molecular Systems Design & Engineering 2(4) 440-448 (2017) (DOI 10.1039/C7ME00033B). This paper was selected as cover art of 2017 Issue 4 (DOI 10.1039/C7ME90016C). 122. Vitalie Botan, Vincent Ustach, Kai Leonhard, Roland Faller: Development and application of a coarse-grained model for PNIPAM by iterative Boltzmann inversion and its combination with Lattice Boltzmann hydrodynamics J Phys Chem B 121(45) 10394–10406 (2017) (DOI 10.1021/acs.jpcb.7b07818) 123. Austen Bernardi, Karl N. Kirschner, Roland Faller: Structural analysis of human glycoprotein butyrylcholinesterase using atomistic molecular dynamics: the importance of glycosylation site ASN241 PLoS One 12(11) e0187994 (2017) (DOI 10.1371/journal.pone.0187994) |
2018124. Shenli Zhang, Erick Yu, Sean Gates, William Cassata, James Makel, Andrew M. Thron, Christopher Bartel, Alan W. Weimer, Roland Faller, Pieter Stroeve and Joseph Tringe: Helium interactions with alumina formed by atomic layer deposition show potential for mitigating problems with excess helium in spent nuclear fuel J Nucl Mat 499 301-311 (2018) (DOI 10.1016/j.jnucmat.2017.11.029) 125. Haoyan Sha, Roland Faller, Gulcin Tetiker, Peter Woytowitz: Molecular Simulation Study of Aluminum – Noble Gas Interfacial Thermal Accommodation Coefficients AIChE Journal 64(1) 338-345 (2018) (DOI 10.1002/aic.15886) 126. Zhikun Wang, Meng Cheng, Hongbing Wang, Chunling Li, Roland Faller, Shuangqing Sun, Songqing Hu: Controllable Multi-Geometry Nanoparticles via Cooperative Assembly of Amphiphilic Diblock Copolymer Blends with Asymmetric Architectures ACS Nano 12(2) 1413-1419 (2018) (DOI 10.1080/10.1021/acsnano.7b07777) 127. Haoyan Sha, Shenli Zhang, Roland Faller: Molecular Investigation of Gas Adsorption, Separation, and Transport on Carbon Nanoscrolls: A Combined Grand Canonical Monte Carlo and Molecular Dynamics Study Carbon 132 401-410 (2018) (DOI 10.1016/j.carbon.2018.02.078) 128. Varuni Dantanarayana, Jack Fuzell, Dingqui Nai, Ian Jacobs, He Yan, Roland Faller, Delmar Larsen, Adam Moule: Put Your Backbone into It: Excited−State Structural Relaxation of PffBT4T−2DT Conducting Polymer in Solution J Phys Chem C 122(12) 7020-7026 (2018) (DOI 10.1021/acs.jpcc.8b01356) 129. Nazar Ileri, Pieter Stroeve, Joseph Tringe, Roland Faller: Molecular Dynamics Modeling of Methylene Blue-DOPC Lipid Bilayer Interactions Langmuir 34(14) 4314–4323 (2018) (DOI 10.1021/acs.langmuir.8b00372) 130. Zhikun Wang, Qiang Lv, Shenghui Chen, Roland Faller, Chunling Li, Shuangqing Sun, Songqing Hu: Heterogeneity and Percolation of Epoxy Nanofilm during Glass Transition Process Materials Chemistry and Physics 213 239-248 (2018) (DOI 10.1016/j.matchemphys.2018.04.040) 131. Shenli Zhang, Haoyan Sha, Ricardo Castro, Roland Faller: Atomistic modeling of La3+ doping segregation effect on nanocrystalline yttria-stabilized zirconia Phys Chem Chem Phys 20(19) 13215 – 13223 (2018) (DOI 10.1039/C8CP02010H) This paper was selected as a 2018 PCCP HOT Article 132. Arseniy Bokov, Shenli Zhang, Shen J. Dillon, Lin Feng, Roland Faller, Ricardo H. R. Castro: Energetic design of grain boundary networks for toughening of nanocrystalline oxides J Europ. Ceram. Soc. 38(12) 4260 – 4267 (2018) (DOI 10.1016/j.jeurceramsoc.2018.05.007) 133. Ian Jacobs, Camila Cendra, Thomas Harrelson, Zaira Bedolla Valdez, Roland Faller, Alberto Salleo, Adam Moule: Polymorphism controls the degree of charge transfer in a molecularly doped semiconducting polymer Materials Horizons 5(4) 655-660 (2018) (DOI 10.1039/c8mh00223a) This paper was selected as cover art of 2018 Issue 4 (DOI 10.1039/C8MH90017E) 134. Ali Esmaieeli Sikaroudi, David A. Welch, Taylor Woehl, Roland Faller, James E. Evans, Nigel D. Browning, Chiwoo Park: Directional Statistics of Preferential Orientations of Two Shapes in Their Aggregate and Its Application to Study Preferential Attachment of Nanoparticles Technometrics 60(3) 332-344 (2018) (arxiv/1608.00538, DOI 10.1080/00401706.2017.1366949) |
2019135. Thomas F. Harrelson, Varuni Dantanarayana, Xiaoyu Xie, Correy Koshnick, Dingqi Nai, Ryan Fair, Sean A. Nunez, Alan Thomas, Tucker L. Murrey, Michael A. Hickner, John Grey, John E. Anthony, Enrique D. Gomez, Alessandro Troisi, Roland Faller, and Adam J. Moule Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors Materials Horizons 6(1) 182 – 191 (2019) (DOI 10.1039/C8MH01069B) 136. Shenli Zhang, Yihan Huang, Gulcin Tetiker, Saravanapriyan Sriraman, Alex Paterson, Roland Faller:Computational Modelling of Atomic Layer Etching of Chlorinated Germanium Surfaces by Argon Phys Chem Chem Phys 21(11) 5898-5902(2019) Communication (DOI 10.1039/C9CP00125E) 137. Austen Bernardi, Roland Faller, Dirk Reith, Karl N. Kirschner Simulating Glycosylated Systems in GROMACS: Conversion of the GLYCAM06 Force Field from AMBER using ACPYPE SoftwareX 10 100241 (2019) (DOI 10.1016/j.softx.2019.100241) 138. Yongao Xiong, Kalimuthu Karuppanan, Austen Bernardi, Qiongyu Li, Vally Kommineni, Abhaya M. Dandekar, Carlito B. Lebrilla, Roland Faller, Karen A. McDonald, Somen Nandi: Effects of N-glycosylation on the structure, function, and stability of a plant-made Fc-fusion anthrax decoy protein Frontiers in Plant Science (section Plant Metabolism and Chemodiversity) 10 768 (2019) (DOI 10.3389/fpls.2019.00768) |
2020139. Zhikun Wang, Shuangqing Sun, Qiang Lyu, Meng Cheng, Hongbing Wang, Chunling Li, Haoyan Sha, Roland Faller, Songqing Hu: Harnessed dopant block copolymers assist decorating membrane pores: A dissipative particle dynamics study Macromolecular Rapid Communication 41(3) 1900561 (2020) (DOI 10.1002/marc.201900561) 140. Jiali Zhang, Hai Yu, Bradley Harris, Yunbo Zheng, Umit Celik, Lan Na, Roland Faller, Xi Chen, Dominik Haudenschild, Gang-yu Liu: A New Means to Control Molecular Assembly J Phys Chem C 124(11) 6405-6412 (2020) (DOI 10.1021/acs.jpcc.9b11377) This paper is one of the cover papers of J Phys Chem C 124(11) issue 141. Austen Bernardi, Eric Meshot, Roland Faller: Confining Liquids Inside Carbon Nanotubes: Accelerated Molecular Dynamics with Spliced, Soft-Core Potentials and Simulated Annealing J Chem Theor Comput 16(4) 2692-2702(2020) (DOI 10.1021/acs.jctc.0c00009) 142. Yajie Yang, Dan Deng, Shenli Zhang, Qinghao Meng, Zhangnan Li, Zeyu Wang, Haoyan Sha, Roland Faller, Zheng Bian, Xiaoqin Zou, Guangshan Zhu, Ye Yuan: Porous Organic Frameworks Featured by Distinct Confining Fields for the Selective Hydrogenation of Biomass-Derived Ketones Advanced Materials 32(22) 190824(2020) (DOI 10.1002/adma.201908243) 143. Varuni Dantanarayana, Tahereh Nematiaram, Daniel Vong, John E. Anthony, Alessandro Troisi, Kien Nguyen-Cong, Nir Goldman, Roland Faller, Adam J. Moulé: Predictive model of charge carrier mobilities in organic semiconductor small molecules with force-matched potentials J Chem Theor Comput 16(6) 3494–3503 (2020) (DOI 10.1021/acs.jctc.0c00211) 144. Austen Bernardi, Yihan Huang, Bradley S. Harris, Yongao Xiong, Somen Nandi, Karen A. McDonald, Roland Faller: Development and simulation of fully glycosylated molecular models of ACE2-Fc fusion proteins and their interaction with the SARS-CoV-2 spike protein binding domain PLOS One 15(8) e0237295 (2020) (DOI 10.1371/journal.pone.0237295 also at biorxiv: DOI 10.1101/2020.05.05.079558) 145. Joshua D. Deetz and Roland Faller: Aggregation and Pressure Effects of Asphaltene and Resin Molecules at Oil-Water Interfaces: a Coarse-Grained Molecular Dynamics and Free Energy Study Soft Materials 18(2-3) 113-127 (2020) (DOI 10.1080/1539445X.2019.1688834) 146. Qinghao Meng, Yihan Huang, Dan Deng, Yajie Yang, Haoyan Sha, Xiaoqin Zou, Roland Faller, Ye Yuan, and Guangshan Zhu: Porous Aromatic Framework Nanosheets Anchored with Lewis Pairs for Efficient and Recyclable Heterogeneous Catalysis Advanced Science 7(22) 202000067 (2020) (DOI 10.1002/advs.202000067) |
2021147. Thomas Harrelson, Makena Dettmann, Christoph Scherer, Denis Andrienko, Adam Moulé, Roland Faller: Computing Inelastic Neutron Scattering Spectra from Molecular Dynamics Trajectories Scientific Reports 11 7938 (2021) (DOI 10.1038/s41598-021-86771-5) 148. Maria Lobato Gómez, Xin Huang, Derry Alvarez, Wenshu He, Can Baysal, Changfu Zhu, Victoria Armario-Najera, Amaya Blanco Perera, Pedro Cerda Bennasser, Andera SabaMayoral, Guillermo Sobrino-Mengual, Ashwin Vargheese, Rita Abranches, Isabel Alexandra Abreu, Shanmugaraj Balamurugan, Ralph Bock, Johannes.F. Buyel, Nicolau B da Cunha, Henry Daniell, Roland Faller, André Folgado, Iyappan Gowtham, Suvi T. Häkkinen, Shashi Kumar Ramalingam Sathish Kumar, Cristiano Lacorte, George P. Lomonossoff, Ines M. Luís, Julian K.-C. Ma, Karen. A. McDonald, Andre Murad, Somen Nandi, Barry O’Keef, Kirsi-Marja Oksman-Caldentey, Subramanian Parthiban, MathewJ. Paul, Daniel Ponndorf, Elibio Rech, Julio C.M. Rodrigues, Stephanie Ruf, Stefan Schillberg, Jennifer Schwestka, Priya S. Shah, Rahul Singh, Eva Stoger, Richard M. Twyman, Inchakalody P. Varghese, Giovanni R. Vianna, Gina Webster, Ruud H.P. Wilbers, Teresa Capell, Paul Christou: Contributions of the international plant science community to the fight against human infectious diseases – Part 1: Epidemic and pandemic diseases Plant Biotechnology Journal 19(10) 1901-1920 (2021) (DOI 10.1111/pbi.13657) 149. Wenshu He, Can Baysal, Maria Gómez, Xin Huang, Derry Alvarez, Changfu Zhu, Victoria Armario-Najera, Amaya Perera, Pedro Bennasser, Andrea Saba-Mayoral, Guillermo Sobrino-Mengual, Ashwin Vargheese, Rita Abranches, Isabel Abreu, Shanmugaraj Balamurugan, Ralph Bock, Johannes Buyel, Nicolau Cunha, Henry Daniell, Roland Faller, André Folgado, Iyappan Gowtham, Suyi Hakkinen, Kumar Shashi, Sathishkumar Ramalingam, Cristiano Lacorte, George Lomonossoff, Ines Luis, Julian Ma, Karen McDonald, Andre Murad, Somen Nandi, Barry O’Keefe, Subramanian Parthiban, Matthew Paul, Daniel Ponndorf, Elibio Rech, Julio M. Rodrigues, Stephanie Ruf, Stefan Schillberg, Jennifer Schwestka, Priya S. Shah, Rahul Singh, Eva Stoger, Richard Twyman, Inchakalody P. Varghese , Giovanni Vianna, Gina Webster, Ruud Wilbers, Paul Christou, Kirsi-Marja Oksman-Caldentey, Teresa Capell: Contributions of the international plant science community to the fight against infectious diseases in humans – Part 2: Affordable drugs in edible plants for endemic and re-emerging diseases. Plant Biotechnology Journal 19(10) 1921-1936 (2021) (DOI 10.1111/pbi.13658) 150. Makena Dettmann, Lucas Cavalcante, Corina Magdaleno, Karina Masalkovaitė, Daniel Vong, Jordan Dull, Barry Rand, Luke Daemen, Nir Goldman, Roland Faller, Adam Moulé: Comparing the expense and accuracy of methods to simulate atomic vibrations in rubrene. J Chem Theor Comput 17(12) 7313-7320 (2021) (DOI 10.1021/acs.jctc.1c00747) |
2022151. Zhikun Wang, Jianan Zhou, Jing Wang, Mengjia Wang, Qiang Lyu, Chunling Li, Shuangqing Sun, Roland Faller, Songqing Hu: Interplay of Distributions of Multiple Guest Molecules in Block Copolymer Micelles: A Dissipative Particle Dynamics Study J Coll Int Sci 607(2) 1142-1152 (2022) (DOI 10.1016/j.jcis.2021.09.057) 152. Yihan Huang, Bradley S Harris, Shiaki A Minami, Seongwon Jung, Priya S Shah, Somen Nandi, Karen A McDonald, Roland Faller: SARS-Cov-2 Spike binding to ACE2 is stronger and longer ranged due to glycan interaction Biophysical Journal 121(1) 79-90 (2022) (DOI 10.1016/j.bpj.2021.12.002, biorxiv preprint: DOI 10.1101/2021.07.15.452507) 153. Xue-Xin Li, Tuo Ji, Jun-Yang Gao, Wei-Chao Chen, Ye Yuan, Haoyan Sha, Roland Faller, Guo-Gang Shan, Wei-Lin Chen, Kui-Zhan Shao, Xin-Long Wang and Zhong-Min Su: An Unprecedented Fully Reduced {MoV60} Polyoxometalate: From All-Inorganic Molecular Light-Absorber Model to Improved Photoelectronic Performance. Chemical Science 16(13) 4573-4580 (2022) (DOI 10.1039/d1sc06779f) 154. Zachary Rollins, Roland Faller, Steven C. George: Using Molecular Dynamics Simulation to Interrogate T Cell Receptor Non-Equilibrium Kinetics Computational and Structural Biotechnology Journal 20 2124-2133 (2022) (DOI 10.1016/j.csbj.2022.04.018, biorxiv preprint: DOI 10.1101/2021.10.27.466112) 155. Yihan Huang, Anthony S. Wexler, Keith J. Bein, Roland Faller: Development of a ReaxFF force field for aqueous phosphoenolpyruvate as a novel biomimetic carbon capture absorbent. J Phys Chem C 126(22) 9284-9292 (2022) (DOI 10.1021/acs.jpcc.2c01841) 156. Bradley S. Harris, Yuqi Huang, Arpad Karsai, Wan-Chih Su, Pallavi D. Sambre, Atul N. Parikh, Gang-Yu Liu, Roland Faller: The impact of surface polarity on lipid assembly under spatial confinement. Langmuir 38(24) 7545-7557 (2022) (DOI 10.1021/acs.langmuir.2c00636) 157. Zachary A. Rollins, Jun Huang, Ilias Tagkopoulos, Roland Faller, Steven C. George: A Computational Algorithm to Assess the Physiochemical Determinants of T CellReceptor Dissociation Kinetics Computational and Structural Biotechnology Journal 20 3473-3481 (2022) (DOI 10.1016/j.csbj.2022.06.048, biorxiv preprint: DOI 10.1101/2021.10.25.465739) 158. Shiaki A Minami, Seongwon Jung, Yihan Huang, Bradley S Harris, Matthew W Kenaston, Roland Faller, Somen Nandi, Karen A McDonald, Priya S Shah: Production of novel SARS-CoV-2 Spike truncations in Chinese hamster ovary cells leads to high expression and binding to antibodies Biotechnology Journal 17(9) 2100678 (2022) (DOI 10.1002/biot.202100678, biorxiv preprint: DOI 10.1101/2021.12.06.471489) 159. Gulsah Gul, Roland Faller, Nazar Ileri Ercan: Polystyrene Modified Carbon Nanotubes: Promising Carriers in Targeted Drug Delivery. Biophysical Journal 121(22) 4271-4279 (2022) (DOI 10.1016/j.bpj.2022.10.014) 160. Florian Solbach, Austen Bernardi, Shivani Bansal, Madhu S Budamagunta, Lukas Krep, Kai Leonhard, John C Voss, Kit S Lam, Roland Faller: Determining Structure and Action Mechanism of LBF14 by Molecular Simulation J Biomol Struct and Dyn 40(22) 11977-11988 (2022) (DOI 10.1080/07391102.2021.1967783) |
2023161. Bradley S. Harris, Gang-Yu Liu, Roland Faller: GenEvaPa: A generic evaporation package for modeling evaporation in molecular dynamics simulations Comput Phys Commun 282 108539 (2023) (DOI 10.1016/j.cpc.2022.108539) 162. Yuqi Huang, Arpad Karsai, Pallavi D. Sambre, Wan-Chih Su, Roland Faller, Atul N. Parikh, Gang-Yu Liu: Production of Lipid Constructs by Design via Three-Dimensional Nanoprinting Micromachines 14(2) 372 (2023) (DOI 10.3390/mi14020372) 163. John Karnes, Todd Weisgraber, Caitlyn Cook, Daniel Wang, Jonathan Crowhurst, Christina Fox, Bradley Harris, James Oakdale, Roland Faller, Maxim Shusteff: Isolating Chemical Reaction Mechanism as a Variable with Reactive Coarse-Grained Molecular Dynamics: Step-Growth versus Chain-Growth Polymerization Macromolecules 56(6) 2225-2233 (2023) (DOI 10.1021/acs.macromol.2c02069 arxiv.org preprint: DOI 10.48550/arXiv.2210.01758) 164. Gulsah Gul, Roland Faller, Nazar Ileri Ercan: Coarse-Grained Modeling of Polystyrene-Modified CNTs and Their Interactions with Lipid Bilayers Biophysical J 122(10) 1748-1761 (2023) (DOI 10.1016/j.bpj.2023.04.005) 165. Yihan Huang, John J Karnes, Maxim Shusteff, Roland Faller: Development of a Reactive Force Field for Simulating Photo-initiated Acrylate Polymerization J Phys Chem B 127(22)5094-5101 (2023) (DOI 10.1021/acs.jpcb.2c09117) Supplementary cover article (Link to supplementary cover) 166. Zachary A. Rollins, Bradley S. Harris, Steven C. George, Roland Faller: N-Glycosylation Effects on T Cell Receptor Kinetic J Biomol Struct and Dyn 41(12) 5614-5623 (2023) (DOI 10.1080/07391102.2022.2091660) |
In press/submitted167. Ye Yuan, Yajie Yang, Katie R. Meihaus, Shenli Zhang, Xin Ge, Wei Zhang, Roland Faller, Jeffrey R. Long, and Guangshan Zhu: Selective scandium ion capture via coordination templating in a covalent organic framework Nature Chemistry online article (DOI 10.1038/s41557-023-01273-3) 168. Zachary A. Rollins, Roland Faller, Steven C. George: A dynamic biomimetic model of the membrane-bound CD4-CD3-TCR complex during pMHC (dis)engagement Biophysical Journal (in press) (DOI 10.1016/j.bpj.2023.06.018) 169. Zachary A. Rollins, Matthew B. Curtis, Roland Faller, Steven C George: Automated protein-protein structure prediction of the T cell receptor-peptide major histocompatibility complex. (biorxiv preprint: DOI 10.1101/2022.06.01.494331) submitted 170. Matthew J. Owen, Bradley S. Harris, Umit Celik, Jasper H.N. Yik, Roland Faller, Dominik R. Haudenschild, Gang-yu Liu: New Insight into Drug Release Profiles of Flavopiridol Loaded Poly(lactic-co-glycolic acid) Microparticles submitted
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Other Publications1. Johann Vetter, Dobry Dobrev, and Roland Faller: Preparation of long microchannels in polymers irradiated with heavy ions at SIS, GSI Nachrichten September 1995, pp. 7-9 2. Roland Faller: Untersuchungen an der komplexen Ginzburg Landau Gleichung für anisotrope Systeme, Diplomarbeit, Universität Bayreuth (diploma thesis, Bayreuth university) 1997 3. Roland Faller: Influence of Chain Stiffness on Structure and Dynamics of Polymers in the Melt, PhD thesis, Mainz university, 2000 (DOI 10.25358/openscience-1450) 4. Oliver Biermann, Roland Faller, Hendrik Meyer, Florian Müller-Plathe, Dirk Reith, H. Schmitz: Automatisiertes Erstellen von Simulationsmodellen für Flüssigkeiten und Polymersysteme; in “Forschung und wissenschaftliches Rechnen — Beiträge zum Heinz-Billing-Preis 2000 (GWDG Bericht Nr. 56)”, Th. Plesser und H. Hayd (Hrsg.), GWDG, Göttingen, S. 49-63, 2001. 5. Roland Faller: Special issue on multiscale modeling of polymers Introductory Editorial J Polym Sci B 43(8) iii (2005) (DOI 10.1002/polb.20418) 6. Qi Sun and Roland Faller: Dynamic Behavior of Polystyrene by Mesoscale Modeling Polymer Preprints 47(1) 115-116 (2006) 7. Jayeeta Ghosh and Roland Faller: Modelling of the Glass Transition of Ortho-terphenyl in Bulk and Thin Films in Mechanics of Nanoscale Materials and Devices, Mater. Res. Soc. Symp. Proc. 924E (Warrendale, PA, 2006, Editors A. Misra, J.P. Sullivan, H. Huang, K. Lu, S. Asif) paper 0924-Z03-21 (DOI 10.1557/PROC-0924-Z03-21) 8. Allison N. Dickey, Sandra Bennun-Serrano, and Roland Faller: Multiscale Modeling of structure and phase behavior in heterogeneous lipid bilayers Proceedings of ESAT 2006, Elsinore, Denmark, ISBN 87-91435-39-0, pages 34-37 (DOWNLOAD) 9. Qi Sun, Florence Pon and Roland Faller: Multiscale modeling of polystyrene dynamics in different environmentsProceedings of ESAT 2006, Elsinore, Denmark, ISBN 87-91435-39-0, pages 111-114 (DOWNLOAD) 10. Masaomi Hatakeyama and Roland Faller: Adsorption of PEO-PPO-PEO Triblock Copolymer on Lipid Surface using Coarse Grained Simulation Bussei Kenkyu 87(1) 101-102 (2006) in Proceedings of the YITP Workshop “Structures and Dynamics in Soft Matter — Beyond Self-Organization and Hierarchical Structures” (LINK to paper ) 11. Roland Faller: Coarse-Grain Modeling of Polymers Chapter 4 of Reviews in Computational Chemistry Vol 23 pp. 233-262 (Wiley-VCH, 2007, Editors K.B. Lipkowitz and T.R. Cundari) ISBN 978-0-470-08201-0 (DOI 10.1002/9780470116449.ch4) 12. Qi Sun and Roland Faller: Systematic Coarse-Graining of a phase-separating polymer blend: Polyisoprene and Polystyrene PMSE Preprints 96 900-901 (2007) 13. Sandra V. Bennun, Matthew Hoopes, Chenyue Xing, and Roland Faller: Multiscale Modeling of structure and phase behavior in supported and unsupported bilayers Chem Phys Lip 149S SO8 (2007) (DOI 10.1016/j.chemphyslip.2007.06.031 ) Abstract from the 2007 ICBL Meeting Turku, Finland 14. Jayeeta Ghosh, and Roland Faller: Density of States Simulations of Various Glass Formers AIP Proceedings 982 142-147 (2008) (DOI: 10.1063/1.2897770) 15. Masaomi Hatakeyama, and Roland Faller: Coarse Grained Simulation of Lipid Membrane and Triblock Copolymers AIP Proceedings 982 528-531 (2008) (DOI: 10.1063/1.2897852 ) 16. Allison N. Dickey, Chenyue Xing, Matthew I. Hoopes, Sandra Bennun, Wen-Sau Yim, and Roland Faller: Multiscale Modeling of structure and phase behavior in heterogeneous lipid bilayers Proceedings of ESAT 2008, Cannes, France, ISBN 2-905267-59-3, pages 589-592 (DOWNLOAD) 17. Petra T. Träskelin, Florence R. Pon, Qi Sun, and Roland Faller: Multiscale modeling of polystyrene dynamics in different environments Proceedings of ESAT 2008, Cannes, France, ISBN 2-905267-59-3, pages 593-596 (DOWNLOAD) 18. Jayeeta Ghosh, Masaomi Hatakeyama, Petra Täskelin, Chenyue Xing and Roland Faller: Molecular Modeling in confined polymer and biomembrane systems paper N0002 in Proceedings of the 2nd Thailand Nanotechnology Conference Phuket, Thailand, 2008 19. Qi Sun, Jayeeta Ghosh, and Roland Faller: State Point Dependence and Transferability of Potentials in Systematic Structural Coarse–Graining Chapter 6 of Coarse-Graining of Condensed Phase and Biomolecular Systems Pages 69-82 (Chapman and Hall/CRC Press, Taylor and Francis Group 2008, Editor G. Voth, ISBN: 9781420059557 ) 20. Roland Faller: Coarse-grained modeling of soft condensed matter Introductory Editorial to a Special Issue PCCP 11(12) 1867-1868 (2009) (DOI 10.1039/b903299c) 21. Matthew I. Hoopes, Chenyue Xing, and Roland Faller: Multiscale Modeling of Supported Lipid Bilayers (Chapter 4 of Handbook of Modern Biophysics, Vol. 2: Biomembrane Frontiers, Editors: R. Faller, T. Jue, M.L. Longo, S.H Risbud, Springer-Humana Press, 2009, pages 101-120)(DOI: 10.1007/978-1-60761-314-5_4) 22. Roland Faller, Thomas Jue, Marjorie L. Longo, Subhash H. Risbud (Editors): Handbook of Modern Biophysics Biomembrane Frontiers Nanostructures, Models, and the Design of Life ISBN: 978-1-60761-313-8 (print)/978-1-60761-314-5 (online) (DOI: 10.1007/978-1-60761-314-5) 23. Nazar Ileri, Sonia E. Letant, Jerald Britten, Hoang Nguyen, Cindy Larson, Saleem Zaaidi, Ahmet Palazoglu, Roland Faller, Josef W. Tringe, Pieter Stroeve: Efficient Nanoporous Silicon Membranes for Integrated Microfluidic Separation and Sensing System in Materials and Strategies for Lab on a Chip – Biological Analysis, Cell-Material Interfaces and Fluidic Assembly of Nanostructures Mater. Soc. Symp. Proc. 1191 (Warrendale, PA, 2009, Editors S. Murphy, H. Zerringue, S. Khan, V. Ugaz) paper 1191-OO09-02 (DOI: 10.1557/PROC-1191-OO09-02) 24. Allison N. Dickey and Roland Faller: Molecular Modeling of Biomembranes: A How To Approach Chapter 2 ofHandbook of Modern Biophysics, Vol. 3: Biomedical Applications in Biophysics, ISBN: 978-1-60327-232-2, pages 35-58, Editor T. Jue, Springer-Humana Press, 2010 (DOI: 10.1007/978-1-60327-233-9_2) 25. Chenyue Xing and Roland Faller: What is the Difference between a Free and a Supported Lipid Bilayer? Insights from Molecular Modeling on Different Scales Chapter 6 of Advances in Planar Lipid Bilayers and Liposomes, Volume 11, pages 127-157, Editor I. Aglic, Elsevier, 2010 (DOI: 10.1016/S1554-4516(10)11007-2) 26. Chonticha Suwattanasophon, Roland Faller, Peter Wolschann, Anna Stary-Weinzinger: Molecular dynamics simulations on the function of the transmembrane Cav1.2 channel in dependence of the content of cholesterol in the membrane European Biophysical Journal 40(Suppl 1) S118 (2011), P-306 (Proceedings of the 8th EBSA European Biophysics Congress 2011 Budapest, Hungary) 27. Roland Faller: What is the difference between a supported and a free lipid bilayer? Insights from Molecular Modeling European Biophysical Journal 40(Suppl 1) S196 (2011), P-604 (Proceedings of the 8th EBSA European Biophysics Congress 2011 Budapest, Hungary) 28. David M. Huang, Varuni Dantanarayana, Jennifer A. Staton, Adam Moule, Roland Faller: Multi-scale Modeling of Bulk Heterojunctions for Photovoltaic Applications in Third Generation Photovoltaics (ISBN: 978-953-51-0304-2), Intech (Rijeka, Croatia) Chapter 2, Pages 29-60 (2012) (PAPER DOI: 10.5772/26068) 29. David. Welch, Nigel D. Browning, and Roland Faller: Virtual Microscopy as a Tool in Understanding Fluid-Stage Experiments: Application to Gold Nanoparticles in Thin Water Layers Microsc. Microanal 18 (Suppl 2) 1146-1147 (2012) (DOI: 10.1017/S1431927612007581) 30. Roland Faller: Modeling supported and tethered lipid bilayers European Biophysical Journal 42(Suppl 1) S121 (2013), P-329 (Proceedings of the 9th EBSA European Biophysics Congress 2013 Lisbon, Portugal) (Proceedings DOI 10.1007/s00249-013-0917-x) 31. Roland Faller: Systematic Coarse Graining of Polymers and Biomolecules in Multiscale Modelling Methods for Applications in Materials Science ISBN 978-3-89336-899-0, pages 135-150: Editors: Ivan Kondov and Godehard Sutmann, Schriften des FZ Jülich, IAS Series Volume 19, 2013 32. Yusuke Kawanabe, Varuni Dantanarayana, Adam J. Moule, Roland Faller: Comparative Molecular Modeling of Polymers for Organic Electronics and Organic Photovoltaics Proceedings of the 22nd International Conference on Composites/Nano Engineering, Malta, July 13-19, 2014, pages 445-446 33. Holden T. Ranz, Roland Faller: Multiscale molecular modeling of tertiary supported lipid bilayers Physical Chemistry of Interfaces and Nanomaterials XIV, edited by Sophia C. Hayes, Eric R. Bittner, Proc. of SPIE Vol. 9549, 95491L (2015) (DOI: 10.1117/12.2184486) 34. Roland Faller, Holden Ranz: Multiscale modeling shows differences between supported and free biomembranes SPIE Newsroom 3 November 2015 (DOI: 10.1117/2.1201510.006158) 35. Shiva Emami, Sodeif Azadmard-Damirchi, Seyed Hadi Peighmbardoust, Hadi Valizadeh, Javad Hesari, Saeed Ghanbarzadeh and Roland Faller: Preparation, characterization and stability studies of phytosterol containing nanoliposomes Journal of Glycomics & Lipidomics (Proceedings of International Conference on Lipid Science & Technology) 5(4) (2015) (DOI: 10.4172/2153-0637.C1.003) 36. B. L. Mehdi, J. Qian, E. Nasybulin, C. Park, D. A. Welch, R. Faller, H. Mehta, W. A. Henderson, W. Xu, C. M. Wang, J. E. Evans, J. Liu, J. -G. Zhang, K. T. Mueller and N. D. Browning: Quantification of Electrochemical Nanoscale Processes in Lithium Batteries by Operando ec-(S)TEM Microscopy and Microanalysis (Proceedings of Microscopy & Microanalysis 2015) 21(S3) 1917-1918 (2015) 37. Taylor Woehl, David Welch, Chiwoo Park, Roland Faller, James Evans, Nigel Browning: The Mechanisms for Preferential Attachment of Nanoparticles in Liquid Determined Using Liquid Cell Electron Microscopy, Machine Learning, and Molecular Dynamics Microscopy and Microanalysis (Proceedings of Microscopy & Microanalysis 2016) 22(S3) 812-813 (2016) 38. Alberto Striolo, Jongwook Kim, Catherine Murphy, Luis Liz-Marzán, Joerg Lahann, Javier Reguera, Yu Zhou, Mathias Brust, Antoine Thill, Leonardo Scarabelli, Tobias A. F. König, Martin Buzza, Christian Kuttner, Estefania Gonzalez Solveyra, Heiko Wolf, Jan Vermant, Matthias Pauly, Andrew Harvie, Lucia Pasquato, Antonio Stocco, Hedi Mattoussi, Eugenia Kumacheva, Kelley Heatley, Christoph Hanske, Roland Faller, David French, Andrei Honciuc, Bernard Binks, Francois Sicard: Particles at interfaces: general discussion Faraday Discussions 191 407-434(2016) (DOI: 10.1039/C6FD90050J) 39. Alberto Striolo, Francois Sicard, Luis Liz-Marzán, Catherine Murphy, Anna Roig, Axel Mueller, Javier Reguera, Yu Zhou, Mathias Brust, Leonardo Scarabelli, Luciano Tadiello, Antoine Thill, Irene Yarovsky, Martin Mayer, M. Arturo López-Quintela, Christian Kuttner, Estefania Gonzalez Solveyra, Heiko Wolf, Euan Kay, Lucia Pasquato, David Buceta, David Portehault, Hedi Mattoussi, Guillermo González, Roland Faller, David French, Benjamin Abécassis, Molly Stevens, Younan Xia, Richard Jones, Marcin Grzelczak, Matthew Penna, Calum Drummond: Applications: general discussion. Faraday Discussions 191 565-595 (2016) (DOI: 10.1039/10.1039/C6FD90051H) 40. Shenli Zhang, Haoyan Sha, Erick Yu, Maria Perez Page, Ricardo Castro, Pieter Stroeve, Joseph Tringe, and Roland Faller: Computational and Experimental Studies on Novel Materials for Fission Gas Capture in Proceedings: 18th International Conference on Environmental Degradation of Materials in Nuclear Power Systems – Water Reactors (Editors: John Jackson, Denise Paraventi, Michael Wright) Page 1039-1050 (2017) (DOI: 10.1007/978-3-319-67244-1_65) 41. Thomas Harrelson, Varuni Dantanarayana, Roland Faller, Adam Moule Vibrational Neutron Spectroscopy Data for Small Molecule Organic Semiconductors, UC Davis Dash, Dataset (2017) (DOI: 10.25338/B81015) 42. Marialore Sulpizi, Roland Faller, Sergio Pantano Multiscale modeling on biological systems (Introductory Editorial for a special issue), Biochemical and Biophysical Research Communications 498(2) 263 (2018) (DOI: 10.1016/j.bbrc.2018.02.179) 43. Pieter Stroeve, Roland Faller Thermally and chemically responsive nanoporous materials for efficient capture of fission product gases. Technical report, Final report of DOE Nuclear project (DOI: 10.2172/1434414, https://www.osti.gov/biblio/1434414) 44. Roland Faller, Austen Bernardi, Yihan Huang, Yongao Xiong, Somen Nandi, Karen A. McDonald: 0 ns and 75 ns configurations of glycosylated ACE2-FC and its interaction with SARS-COV2 binding domains, UC Davis, Dryad Dataset (2020) (DOI: 10.25338/B82G9B) 45. Paola Carbone, Roland Faller, Hu-Jun Qian, and Dirk Reith: EDITORIAL: Tailor-made approaches on use of Multiscale Modelling for Research on Soft Materials – Capabilities, Restrictions and Future Possibilities (Introductory Editorial for the issue in honor of Florian Müller-Plathe’s 60th birthday), Soft Materials 18(2-3) 111-112 (2020) (DOI: 10.1080/1539445X.2020.1746337) 46. Roland Faller: UCD Biophysics 241: Membrane Biology (open source book for BPH 241) Libretexts (https://phys.libretexts.org/Courses/University_of_California_Davis/UCD%3A_Biophysics_241_-_Membrane_Biology) 47. Zachary Rollins, Roland Faller, Steven C. George: TCR-pMHC Starting Configurations & Atomic Motion Supplementary Videos UC Davis, Dryad Dataset (2021) (DOI: 10.25338/B8FK8D) 48. Zachary Rollins, Roland Faller, Ilias Tagkopolous, Jun Huang, Steven C. George: The atomic-level physiochemical determinants of T cell receptor dissociation kinetics UC Davis, Dryad Dataset (2021) (DOI: 10.25338/B8R33G) 49. Zachary Rollins, Bradley S. Harris, Roland Faller: N-Glycosylation effects on T cell receptor kinetics UC Davis, Dryad Dataset (2021) (DOI: 10.25338/B8Q05W) 50. Ye Yuan, Yajie Yang, Katie R. Meihaus, Shenli Zhang, Xin Ge, Wei Zhang, Roland Faller, Jeffrey R. Long, and Guangshan Zhu:Selective scandium ion capture via coordination templating in a covalent organic framework Figshare Dataset (2023) (DOI: 10.6084/m9.figshare.19602262)
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