| Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew HW Horn, WC Swope, JW Pitera, JD Madura, TJ Dick, GL Hura, ... The Journal of chemical physics 120 (20), 9665-9678, 2004 | 2291 | 2004 |
| Extremely precise free energy calculations of amino acid side chain analogs: Comparison of common molecular mechanics force fields for proteins MR Shirts, JW Pitera, WC Swope, VS Pande The Journal of chemical physics 119 (11), 5740-5761, 2003 | 772 | 2003 |
| Use of the weighted histogram analysis method for the analysis of simulated and parallel tempering simulations JD Chodera, WC Swope, JW Pitera, C Seok, KA Dill Journal of Chemical Theory and Computation 3 (1), 26-41, 2007 | 550 | 2007 |
| Describing protein folding kinetics by molecular dynamics simulations. 1. Theory WC Swope, JW Pitera, F Suits The Journal of Physical Chemistry B 108 (21), 6571-6581, 2004 | 528 | 2004 |
| Understanding folding and design: Replica-exchange simulations of``Trp-cage''miniproteins JW Pitera, W Swope Proceedings of the National Academy of Sciences 100 (13), 7587-7592, 2003 | 447 | 2003 |
| Blue Gene: A vision for protein science using a petaflop supercomputer F Allen, G Almasi, W Andreoni, D Beece, BJ Berne, A Bright, J Brunheroto, ... IBM systems journal 40 (2), 310-327, 2001 | 354 | 2001 |
| Long-time protein folding dynamics from short-time molecular dynamics simulations JD Chodera, WC Swope, JW Pitera, KA Dill Multiscale Modeling & Simulation 5 (4), 1214-1226, 2006 | 269 | 2006 |
| On the use of experimental observations to bias simulated ensembles JW Pitera, JD Chodera Journal of chemical theory and computation 8 (10), 3445-3451, 2012 | 246 | 2012 |
| Dielectric properties of proteins from simulation: the effects of solvent, ligands, pH, and temperature JW Pitera, M Falta, WF van Gunsteren Biophysical journal 80 (6), 2546-2555, 2001 | 231 | 2001 |
| Describing protein folding kinetics by molecular dynamics simulations. 2. Example applications to alanine dipeptide and a β-hairpin peptide WC Swope, JW Pitera, F Suits, M Pitman, M Eleftheriou, BG Fitch, ... The Journal of Physical Chemistry B 108 (21), 6582-6594, 2004 | 228 | 2004 |
| Heterogeneous folding of the trpzip hairpin: full atom simulation and experiment WY Yang, JW Pitera, WC Swope, M Gruebele Journal of molecular biology 336 (1), 241-251, 2004 | 209 | 2004 |
| Accelerating materials discovery using artificial intelligence, high performance computing and robotics EO Pyzer-Knapp, JW Pitera, PWJ Staar, S Takeda, T Laino, DP Sanders, ... npj Computational Materials 8 (1), 1-9, 2022 | 187 | 2022 |
| Two-Dimensional Pattern Formation Using Graphoepitaxy of PS-b-PMMA Block Copolymers for Advanced FinFET Device and Circuit Fabrication H Tsai, JW Pitera, H Miyazoe, S Bangsaruntip, SU Engelmann, CC Liu, ... ACS nano 8 (5), 5227-5232, 2014 | 179 | 2014 |
| A comparison of non-bonded scaling approaches for free energy calculations JW Pitera, WF van Gunsteren Molecular Simulation 28 (1-2), 45-65, 2002 | 178 | 2002 |
| Simulations of the estrogen receptor ligand-binding domain: affinity of natural ligands and xenoestrogens BC Oostenbrink, JW Pitera, MMH van Lipzig, JHN Meerman, ... Journal of medicinal chemistry 43 (24), 4594-4605, 2000 | 144 | 2000 |
| Characterization of the TIP4P-Ew water model: Vapor pressure and boiling point HW Horn, WC Swope, JW Pitera The Journal of chemical physics 123 (19), 194504, 2005 | 142 | 2005 |
| Self-assembly in casting solutions of block copolymer membranes DS Marques, U Vainio, NM Chaparro, VM Calo, AR Bezahd, JW Pitera, ... Soft Matter 9 (23), 5557-5564, 2013 | 132 | 2013 |
| Expected distributions of root-mean-square positional deviations in proteins JW Pitera The Journal of Physical Chemistry B 118 (24), 6526-6530, 2014 | 108 | 2014 |
| Broad-spectrum antimicrobial supramolecular assemblies with distinctive size and shape K Fukushima, JPK Tan, PA Korevaar, YY Yang, J Pitera, A Nelson, ... ACS nano 6 (10), 9191-9199, 2012 | 100 | 2012 |
| Soft patchy nanoparticles from solution-phase self-assembly of binary diblock copolymers G Srinivas, JW Pitera Nano letters 8 (2), 611-618, 2008 | 100 | 2008 |
