Seuraa
Ivan Tubert-Brohman
Ivan Tubert-Brohman
Senior Staff Developer, Schrödinger
Vahvistettu sähköpostiosoite verkkotunnuksessa schrodinger.com
Nimike
Viittaukset
Viittaukset
Vuosi
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
1992013
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
1572012
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—Atomic, Molecular, and Optical Physics 78 (1), 012320, 2008
1202008
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
1152019
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
1112004
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
992016
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
972005
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
942007
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
922006
Sobre adsorción
I Tubert, V Talanquer
Educación química 8 (4), 186-190, 1997
501997
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
462009
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
412006
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
372005
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
192011
Crucigrama elemental
I Tubert
Educación Química 9 (6), 382-384, 1998
91998
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Artikkelit 1–15