| Electrostatics and diffusion of molecules in solution: simulations with the University of Houston Brownian Dynamics program JD Madura, JM Briggs, RC Wade, ME Davis, BA Luty, A Ilin, J Antosiewicz, ... Computer Physics Communications 91 (1-3), 57-95, 1995 | 769 | 1995 |
| Electrostatics and diffusion of molecules in solution: simulations with the University of Houston Brownian dynamics program ME Davis, JD Madura, BA Luty, JA McCammon Computer Physics Communications 62 (2-3), 187-197, 1991 | 598 | 1991 |
| Computation of electrostatic forces on solvated molecules using the Poisson-Boltzmann equation MK Gilson, ME Davis, BA Luty, JA McCammon The Journal of Physical Chemistry 97 (14), 3591-3600, 1993 | 420 | 1993 |
| Deciphering common failures in molecular docking of ligand-protein complexes GM Verkhivker, D Bouzida, DK Gehlhaar, PA Rejto, S Arthurs, AB Colson, ... Journal of computer-aided molecular design 14, 731-751, 2000 | 304 | 2000 |
| A molecular mechanics/grid method for evaluation of ligand–receptor interactions BA Luty, ZR Wasserman, PFW Stouten, CN Hodge, M Zacharias, ... Journal of Computational Chemistry 16 (4), 454-464, 1995 | 293 | 1995 |
| A comparison of particle-particle, particle-mesh and Ewald methods for calculating electrostatic interactions in periodic molecular systems BA Luty, ME Davis, IG Tironi, WF Van Gunsteren Molecular Simulation 14 (1), 11-20, 1994 | 260 | 1994 |
| Calculating electrostatic interactions using the particle− particle particle− mesh method with nonperiodic long-range interactions BA Luty, WF van Gunsteren The Journal of Physical Chemistry 100 (7), 2581-2587, 1996 | 225 | 1996 |
| Lattice‐sum methods for calculating electrostatic interactions in molecular simulations BA Luty, IG Tironi, WF van Gunsteren The Journal of chemical physics 103 (8), 3014-3021, 1995 | 221 | 1995 |
| Biological applications of electrostatic calculations and Brownian dynamics simulations JD Madura, ME Davist, MK Gilson, RC Wades, BA Luty, JA McCammon Reviews in computational chemistry, 229-267, 1994 | 186 | 1994 |
| Solving the finite‐difference non‐linear Poisson–Boltzmann equation BA Luty, ME Davis, JA McCammon Journal of computational chemistry 13 (9), 1114-1118, 1992 | 152 | 1992 |
| Gating of the active site of triose phosphate isomerase: Brownian dynamics simulations of flexible peptide loops in the enzyme RC Wade, ME Davis, BA Luty, JD Madura, JA McCammon Biophysical journal 64 (1), 9-15, 1993 | 121 | 1993 |
| Simulation of enzyme–substrate encounter with gated active sites RC Wade, BA Luty, E Demchuk, JD Madura, ME Davis, JM Briggs, ... Nature structural biology 1 (1), 65-69, 1994 | 90 | 1994 |
| Poisson-Boltzmann analysis of the lambda repressor-operator interaction M Zacharias, BA Luty, ME Davis, JA McCammon Biophysical journal 63 (5), 1280-1285, 1992 | 89 | 1992 |
| Diffusive reaction rates from Brownian dynamics simulations: Replacing the outer cutoff surface by an analytical treatment BA Luty, JA McCammon, HX Zhou The Journal of chemical physics 97 (8), 5682-5686, 1992 | 87 | 1992 |
| [22] Diffusion-controlled enzymatic reactions ME Davis, JD Madura, J Sines, BA Luty, SA Allison, J Andrew Methods in Enzymology 202, 473-497, 1991 | 85 | 1991 |
| Electrostatic energy calculations by a Finite‐difference method: Rapid calculation of charge–solvent interaction energies BA Luty, ME Davis, JA McCammon Journal of computational chemistry 13 (6), 768-771, 1992 | 77 | 1992 |
| Computer simulations of ligand–protein binding with ensembles of protein conformations: A Monte Carlo study of HIV‐1 protease binding energy landscapes D Bouzida, PA Rejto, S Arthurs, AB Colson, ST Freer, DK Gehlhaar, ... International journal of quantum chemistry 72 (1), 73-84, 1999 | 65 | 1999 |
| Brownian dynamics simulations of diffusional encounters between triose phosphate isomerase and glyceraldehyde phosphate: electrostatic steering of glyceraldehyde phosphate BA Luty, RC Wade, JD Madura, ME Davis, JM Briggs, JA McCammon The Journal of Physical Chemistry 97 (1), 233-237, 1993 | 63 | 1993 |
| Combined Conformational Search and Finite-Difference Poisson? Boltzmann Approach for Flexible Docking: Application to an Operator Mutation in the λ Repressor-Operator Complex M Zacharias, BA Luty, ME Davis, JA McCammon Journal of molecular biology 238 (3), 455-465, 1994 | 56 | 1994 |
| Towards understanding the mechanisms of molecular recognition by computer simulations of ligand–protein interactions GM Verkhivker, PA Rejto, D Bouzida, S Arthurs, AB Colson, ST Freer, ... Journal of Molecular Recognition 12 (6), 371-389, 1999 | 54 | 1999 |
