| Comparison of multiple Amber force fields and development of improved protein backbone parameters V Hornak, R Abel, A Okur, B Strockbine, A Roitberg, C Simmerling Proteins: Structure, Function, and Bioinformatics 65 (3), 712-725, 2006 | 7555 | 2006 |
| HIV-1 protease flaps spontaneously open and reclose in molecular dynamics simulations V Hornak, A Okur, RC Rizzo, C Simmerling Proceedings of the National Academy of Sciences 103 (4), 915-920, 2006 | 446 | 2006 |
| Evaluating the performance of the ff99SB force field based on NMR scalar coupling data L Wickstrom, A Okur, C Simmerling Biophysical journal 97 (3), 853-856, 2009 | 262 | 2009 |
| Improved efficiency of replica exchange simulations through use of a hybrid explicit/implicit solvation model A Okur, L Wickstrom, M Layten, R Geney, K Song, V Hornak, ... Journal of Chemical Theory and Computation 2 (2), 420-433, 2006 | 184 | 2006 |
| Secondary structure bias in generalized Born solvent models: comparison of conformational ensembles and free energy of solvent polarization from explicit and implicit solvation DR Roe, A Okur, L Wickstrom, V Hornak, C Simmerling The Journal of Physical Chemistry B 111 (7), 1846-1857, 2007 | 170 | 2007 |
| HIV-1 protease flaps spontaneously close to the correct structure in simulations following manual placement of an inhibitor into the open state V Hornak, A Okur, RC Rizzo, C Simmerling Journal of the American Chemical Society 128 (9), 2812-2813, 2006 | 136 | 2006 |
| Using PC clusters to evaluate the transferability of molecular mechanics force fields for proteins A Okur, B Strockbine, V Hornak, C Simmerling Journal of computational chemistry 24 (1), 21-31, 2003 | 126 | 2003 |
| Coupling of replica exchange simulations to a non-Boltzmann structure reservoir AE Roitberg, A Okur, C Simmerling The Journal of Physical Chemistry B 111 (10), 2415-2418, 2007 | 124 | 2007 |
| Improving convergence of replica-exchange simulations through coupling to a high-temperature structure reservoir A Okur, DR Roe, G Cui, V Hornak, C Simmerling Journal of chemical theory and computation 3 (2), 557-568, 2007 | 100 | 2007 |
| The unfolded state of the villin headpiece helical subdomain: computational studies of the role of locally stabilized structure L Wickstrom, A Okur, K Song, V Hornak, DP Raleigh, CL Simmerling Journal of Molecular Biology 360 (5), 1094-1107, 2006 | 64 | 2006 |
| MSCALE: A general utility for multiscale modeling HL Woodcock, BT Miller, M Hodoscek, A Okur, JD Larkin, JW Ponder, ... Journal of chemical theory and computation 7 (4), 1208-1219, 2011 | 54 | 2011 |
| Evaluation of salt bridge structure and energetics in peptides using explicit, implicit, and hybrid solvation models A Okur, L Wickstrom, C Simmerling Journal of Chemical Theory and Computation 4 (3), 488-498, 2008 | 53 | 2008 |
| Hybrid explicit/implicit solvation methods A Okur, C Simmerling Annual reports in computational chemistry 2, 97-109, 2006 | 43 | 2006 |
| Reservoir pH replica exchange A Damjanovic, BT Miller, A Okur, BR Brooks The Journal of Chemical Physics 149 (7), 2018 | 30 | 2018 |
| Generating reservoir conformations for replica exchange through the use of the conformational space annealing method A Okur, BT Miller, K Joo, J Lee, BR Brooks Journal of chemical theory and computation 9 (2), 1115-1124, 2013 | 22 | 2013 |
| Improving the description of salt bridge strength and geometry in a Generalized Born model Y Shang, H Nguyen, L Wickstrom, A Okur, C Simmerling Journal of Molecular Graphics and Modelling 29 (5), 676-684, 2011 | 20 | 2011 |
| MDMS: Molecular dynamics meta-simulator for evaluating exchange type sampling methods DB Smith, A Okur, BR Brooks Chemical physics letters 545, 118-124, 2012 | 7 | 2012 |
| Flap structure and dynamics in HIV-1 protease simulations V Hornak, A Okur, RC Rizzo, CL Simmerling Abstracts of Papers of the American Chemical Society 231, 2006 | 2 | 2006 |
| Constant pH Simulations with the Double Reservoir pH Replica Exchange A Damjanovic, BT Miller, A Okur, B Garcia-Moreno, BR Brooks Biophysical Journal 108 (2), 47a, 2015 | 1 | 2015 |
| Folding kinetics of a B-hairpin: A molecular dynamics study. A Okur, DR Roe, GL Cui, V Hornak, C Simmerling ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 226, U450-U451, 2003 | 1 | 2003 |
Adrian RoitbergFrank Harris Professor. Department of Chemistry. University of Florida.Verified email at ufl.edu