| Improved docking of polypeptides with Glide I Tubert-Brohman, W Sherman, M Repasky, T Beuming Journal of chemical information and modeling 53 (7), 1689-1699, 2013 | 188 | 2013 |
| Docking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function … MP Repasky, RB Murphy, JL Banks, JR Greenwood, I Tubert-Brohman, ... Journal of computer-aided molecular design 26, 787-799, 2012 | 144 | 2012 |
| Construction of model Hamiltonians for adiabatic quantum computation and its application to finding low-energy conformations of lattice protein models A Perdomo, C Truncik, I Tubert-Brohman, G Rose, A Aspuru-Guzik Physical Review A 78 (1), 012320, 2008 | 112 | 2008 |
| Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens I Tubert‐Brohman, CRW Guimarães, MP Repasky, WL Jorgensen Journal of computational chemistry 25 (1), 138-150, 2004 | 109 | 2004 |
| Reaction-based enumeration, active learning, and free energy calculations to rapidly explore synthetically tractable chemical space and optimize potency of cyclin-dependent … KD Konze, PH Bos, MK Dahlgren, K Leswing, I Tubert-Brohman, ... Journal of chemical information and modeling 59 (9), 3782-3793, 2019 | 100 | 2019 |
| WScore: a flexible and accurate treatment of explicit water molecules in ligand–receptor docking RB Murphy, MP Repasky, JR Greenwood, I Tubert-Brohman, S Jerome, ... Journal of medicinal chemistry 59 (9), 4364-4384, 2016 | 95 | 2016 |
| Extension of the PDDG/PM3 semiempirical molecular orbital method to sulfur, silicon, and phosphorus I Tubert-Brohman, CRW Guimarães, WL Jorgensen Journal of chemical theory and computation 1 (5), 817-823, 2005 | 95 | 2005 |
| Search for non-nucleoside inhibitors of HIV-1 reverse transcriptase using chemical similarity, molecular docking, and MM-GB/SA scoring G Barreiro, CRW Guimarães, I Tubert-Brohman, TM Lyons, J Tirado-Rives, ... Journal of chemical information and modeling 47 (6), 2416-2428, 2007 | 90 | 2007 |
| Elucidation of hydrolysis mechanisms for fatty acid amide hydrolase and its Lys142Ala variant via QM/MM simulations I Tubert-Brohman, O Acevedo, WL Jorgensen Journal of the American Chemical Society 128 (51), 16904-16913, 2006 | 90 | 2006 |
| Sobre adsorción I Tubert, V Talanquer Educación química 8 (4), 186-190, 1997 | 47 | 1997 |
| Molecular mechanics force field for octahedral organometallic compounds with inclusion of the trans influence I Tubert-Brohman, M Schmid, M Meuwly Journal of chemical theory and computation 5 (3), 530-539, 2009 | 46 | 2009 |
| NO-MNDO: Reintroduction of the Overlap Matrix into MNDO KW Sattelmeyer, I Tubert-Brohman, WL Jorgensen Journal of Chemical Theory and Computation 2 (2), 413-419, 2006 | 41 | 2006 |
| Effects of Arg90 neutralization on the enzyme-catalyzed rearrangement of chorismate to prephenate CRW Guimarães, M Udier-Blagović, I Tubert-Brohman, WL Jorgensen Journal of Chemical Theory and Computation 1 (4), 617-625, 2005 | 37 | 2005 |
| Water-assisted proton transfer in ferredoxin I S Lutz, I Tubert-Brohman, Y Yang, M Meuwly Journal of Biological Chemistry 286 (27), 23679-23687, 2011 | 19 | 2011 |
| Crucigrama elemental I Tubert Educación Química 9 (6), 382-384, 1998 | 10 | 1998 |
William L. JorgensenSterling Professor of Chemistry, Yale UniversityVerified email at yale.edu
