Promoting transparency and reproducibility in enhanced molecular simulations M Bonomi, G Bussi, C Camilloni, GA Tribello, P Banáš, A Barducci, ... Nature methods 16 (8), 670-673, 2019 | 433 | 2019 |
The general AMBER force field (GAFF) can accurately predict thermodynamic and transport properties of many ionic liquids KG Sprenger, VW Jaeger, J Pfaendtner The Journal of Physical Chemistry B 119 (18), 5882-5895, 2015 | 386 | 2015 |
Promoting transparency and reproducibility in enhanced molecular simulations Nature methods 16 (8), 670-673, 2019 | 232 | 2019 |
Trimethylamine N-oxide–derived zwitterionic polymers: A new class of ultralow fouling bioinspired materials B Li, P Jain, J Ma, JK Smith, Z Yuan, HC Hung, Y He, X Lin, K Wu, ... Science advances 5 (6), eaaw9562, 2019 | 228 | 2019 |
Ice-nucleating bacteria control the order and dynamics of interfacial water R Pandey, K Usui, RA Livingstone, SA Fischer, J Pfaendtner, EHG Backus, ... Science advances 2 (4), e1501630, 2016 | 224 | 2016 |
The 1-D hindered rotor approximation J Pfaendtner, X Yu, LJ Broadbelt Theoretical Chemistry Accounts 118, 881-898, 2007 | 223 | 2007 |
Efficient sampling of high-dimensional free-energy landscapes with parallel bias metadynamics J Pfaendtner, M Bonomi Journal of chemical theory and computation 11 (11), 5062-5067, 2015 | 207 | 2015 |
A systematic methodology for defining coarse-grained sites in large biomolecules Z Zhang, L Lu, WG Noid, V Krishna, J Pfaendtner, GA Voth Biophysical journal 95 (11), 5073-5083, 2008 | 182 | 2008 |
Systematic multiscale parameterization of heterogeneous elastic network models of proteins E Lyman, J Pfaendtner, GA Voth Biophysical journal 95 (9), 4183-4192, 2008 | 173 | 2008 |
Efficient simulation of explicitly solvated proteins in the well-tempered ensemble M Deighan, M Bonomi, J Pfaendtner Journal of chemical theory and computation 8 (7), 2189-2192, 2012 | 147 | 2012 |
Nucleotide-dependent conformational states of actin J Pfaendtner, D Branduardi, M Parrinello, TD Pollard, GA Voth Proceedings of the National Academy of Sciences 106 (31), 12723-12728, 2009 | 140 | 2009 |
Millisecond pulsed films unify the mechanisms of cellulose fragmentation C Krumm, J Pfaendtner, PJ Dauenhauer Chemistry of Materials 28 (9), 3108-3114, 2016 | 138 | 2016 |
Deconstruction of high-density polyethylene into liquid hydrocarbon fuels and lubricants by hydrogenolysis over Ru catalyst C Jia, S Xie, W Zhang, NN Intan, J Sampath, J Pfaendtner, H Lin Chem Catalysis 1 (2), 437-455, 2021 | 134 | 2021 |
Exhaustively sampling peptide adsorption with metadynamics M Deighan, J Pfaendtner Langmuir 29 (25), 7999-8009, 2013 | 130 | 2013 |
Tuning crystallization pathways through sequence engineering of biomimetic polymers X Ma, S Zhang, F Jiao, CJ Newcomb, Y Zhang, A Prakash, Z Liao, ... Nature materials 16 (7), 767-774, 2017 | 127 | 2017 |
Actin filament remodeling by actin depolymerization factor/cofilin J Pfaendtner, EM De La Cruz, GA Voth Proceedings of the National Academy of Sciences 107 (16), 7299-7304, 2010 | 122 | 2010 |
Lexicography of kinetic modeling of complex reaction networks LJ Broadbelt, J Pfaendtner AIChE journal 51 (8), 2112-2121, 2005 | 116 | 2005 |
Data science: Accelerating innovation and discovery in chemical engineering DAC Beck, JM Carothers, VR Subramanian, J Pfaendtner AIChE Journal 62 (5), 1402-1416, 2016 | 114 | 2016 |
Structure and dynamics of the actin filament J Pfaendtner, E Lyman, TD Pollard, GA Voth Journal of molecular biology 396 (2), 252-263, 2010 | 113 | 2010 |
Defining coarse-grained representations of large biomolecules and biomolecular complexes from elastic network models Z Zhang, J Pfaendtner, A Grafmüller, GA Voth Biophysical journal 97 (8), 2327-2337, 2009 | 102 | 2009 |