| Advances in methods and algorithms in a modern quantum chemistry program package Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006 | 2891 | 2006 |
| Generalized born model with a simple smoothing function W Im, MS Lee, CL Brooks III Journal of computational chemistry 24 (14), 1691-1702, 2003 | 767 | 2003 |
| Performance comparison of generalized born and Poisson methods in the calculation of electrostatic solvation energies for protein structures M Feig, A Onufriev, MS Lee, W Im, DA Case, CL Brooks III Journal of computational chemistry 25 (2), 265-284, 2004 | 703 | 2004 |
| Q‐Chem 2.0: a high‐performance ab initio electronic structure program package J Kong, CA White, AI Krylov, D Sherrill, RD Adamson, TR Furlani, MS Lee, ... Journal of Computational Chemistry 21 (16), 1532-1548, 2000 | 680 | 2000 |
| New analytic approximation to the standard molecular volume definition and its application to generalized Born calculations MS Lee, M Feig, FR Salsbury Jr, CL Brooks III Journal of computational chemistry 24 (11), 1348-1356, 2003 | 587 | 2003 |
| Novel generalized Born methods MS Lee, FR Salsbury Jr, CL Brooks III The Journal of Chemical Physics 116 (24), 10606-10614, 2002 | 548 | 2002 |
| Constant‐pH molecular dynamics using continuous titration coordinates MS Lee, FR Salsbury Jr, CL Brooks III Proteins: Structure, Function, and Bioinformatics 56 (4), 738-752, 2004 | 379 | 2004 |
| Genomic variability of monkeypox virus among humans, Democratic Republic of the Congo JR Kugelman, SC Johnston, PM Mulembakani, N Kisalu, MS Lee, ... Emerging infectious diseases 20 (2), 232, 2014 | 261 | 2014 |
| Calculation of absolute protein-ligand binding affinity using path and endpoint approaches MS Lee, MA Olson Biophysical journal 90 (3), 864-877, 2006 | 210 | 2006 |
| Closely approximating second-order Mo/ller–Plesset perturbation theory with a local triatomics in molecules model MS Lee, PE Maslen, M Head-Gordon The Journal of Chemical Physics 112 (8), 3592-3601, 2000 | 206 | 2000 |
| An efficient hybrid explicit/implicit solvent method for biomolecular simulations MS Lee, FR Salsbury Jr, MA Olson Journal of computational chemistry 25 (16), 1967-1978, 2004 | 149 | 2004 |
| On the performance of density functional theory for symmetry-breaking problems CD Sherrill, MS Lee, M Head-Gordon Chemical physics letters 302 (5-6), 425-430, 1999 | 143 | 1999 |
| Locality and sparsity of ab initio one-particle density matrices and localized orbitals PE Maslen, C Ochsenfeld, CA White, MS Lee, M Head-Gordon The Journal of Physical Chemistry A 102 (12), 2215-2222, 1998 | 134 | 1998 |
| Small-molecule probes targeting the viral PPxY-host Nedd4 interface block egress of a broad range of RNA viruses Z Han, J Lu, Y Liu, B Davis, MS Lee, MA Olson, G Ruthel, BD Freedman, ... Journal of virology 88 (13), 7294-7306, 2014 | 112 | 2014 |
| In silico derived small molecules bind the filovirus VP35 protein and inhibit its polymerase cofactor activity CS Brown, MS Lee, DW Leung, T Wang, W Xu, P Luthra, M Anantpadma, ... Journal of molecular biology 426 (10), 2045-2058, 2014 | 88 | 2014 |
| Advances in methods and algorithms in a modern quantum chemistry program package JM Herbert, C Yeh Lin, T Van Voorhis, S Hung Chien, A Sodt, RP Steele, ... Phys. Chem. Chem. Phys 8, 3172, 2006 | 86 | 2006 |
| Identification of Small-Molecule Inhibitors of Yersinia pestis Type III Secretion System YscN ATPase W Swietnicki, D Carmany, M Retford, M Guelta, R Dorsey, J Bozue, ... PLoS One 6 (5), e19716, 2011 | 85 | 2011 |
| Evaluation of Poisson solvation models using a hybrid explicit/implicit solvent method MS Lee, MA Olson The Journal of Physical Chemistry B 109 (11), 5223-5236, 2005 | 80 | 2005 |
| An accurate local model for triple substitutions in fourth order Møller–Plesset theory and in perturbative corrections to singles and doubles coupled cluster methods PE Maslen, MS Lee, M Head-Gordon Chemical Physics Letters 319 (3-4), 205-212, 2000 | 72 | 2000 |
| The tensor properties of energy gradients within a non-orthogonal basis CA White, P Maslen, MS Lee, M Head-Gordon Chemical physics letters 276 (1-2), 133-138, 1997 | 68 | 1997 |
Martin HEAD-GORDONKenneth S. Pitzer Distinguished Professor, University of California, BerkeleyVerified email at cchem.berkeley.edu
