Ivan Tubert-Brohman

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William L. JorgensenSterling Professor of Chemistry, Yale UniversityVerified email at yale.edu
Matt RepaskySchrodingerVerified email at schrodinger.com
Jeremy GreenwoodVerified email at schrodinger.com
Rob MurphySchrodingerVerified email at schrodinger.com
Sathesh BhatSchrodingerVerified email at schrodinger.com
Robert AbelSchrödinger Inc.Verified email at schrodinger.com
Woody ShermanPsivant TherapeuticsVerified email at psivant.com
Thijs BeumingLatham Biopharm GroupVerified email at lathambiopharm.com
M MeuwlyUniversity of BaselVerified email at unibas.ch
Alan Aspuru-GuzikProfessor of Chemistry and Computer Science, University of Toronto (starting July 1, 2018)Verified email at utoronto.ca
Alejandro Perdomo-OrtizResearch Director of Quantum AI, Zapata Computing Inc.Verified email at zapatacomputing.com
Colin TruncikSimon Fraser UniversityVerified email at sfu.ca
Orlando AcevedoUniversity of Miami, Department of ChemistryVerified email at miami.edu
Ramy FaridSchrödinger, Inc.Verified email at schrodinger.com
Steven JeromeSchrödingerVerified email at schrodinger.com
Ramakrishna AnnabhimojuSchrodingerVerified email at schrodinger.com
Nicholas A BoylesSchrodingerVerified email at schrodinger.com
Julian Tirado-RivesSenior Research Scientist, Yale University Department of ChemistryVerified email at yale.edu
Gabriela BarreiroEurofarma Laboratórios S.A.Verified email at eurofarma.com.br
Kyle KonzeSchrodingerVerified email at schrodinger.com

Ivan Tubert-Brohman

Senior Staff Developer, Schrödinger

Verified email at schrodinger.com

Computational chemistry


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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	172	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	130	2012
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	104	2004
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	100	2008
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	92	2006
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	92	2005
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	87	2016
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	85	2007
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	66	2019
Sobre adsorción I Tubert, V Talanquer Educación química 8 (4), 186-190, 1997	44	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	43	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	38	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	35	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	9	1998

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