Ivan Tubert-Brohman, Ph.D.
Affiliations: | 2006 | Yale University, New Haven, CT |
Area:
computational chemistry and molecular designGoogle:
"Ivan Tubert-Brohman"Mean distance: 8.16 | S | N | B | C | P |
Parents
Sign in to add mentor| William L. Jorgensen | grad student | 2006 | Yale | |
| (The development of improved semiempirical methods.) | ||||
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Publications
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| Konze KD, Bos PH, Dahlgren MK, et al. (2019) Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 Inhibitors. Journal of Chemical Information and Modeling |
| Murphy RB, Repasky MP, Greenwood JR, et al. (2016) WScore: A flexible and accurate treatment of explicit water molecules in ligand-receptor docking. Journal of Medicinal Chemistry |
| Tubert-Brohman I, Sherman W, Repasky M, et al. (2013) Improved docking of polypeptides with glide Journal of Chemical Information and Modeling. 53: 1689-1699 |
| Repasky MP, Murphy RB, Banks JL, et al. (2012) 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 integrating WaterMap and glide. Journal of Computer-Aided Molecular Design. 26: 787-99 |
| Lutz S, Tubert-Brohman I, Yang Y, et al. (2011) Water-assisted proton transfer in ferredoxin I Journal of Biological Chemistry. 286: 23679-23687 |
| Tubert-Brohman I, Schmid M, Meuwly M. (2009) Molecular Mechanics Force Field for Octahedral Organometallic Compounds with Inclusion of the Trans Influence. Journal of Chemical Theory and Computation. 5: 530-539 |
| Barreiro G, Guimarães CR, Tubert-Brohman I, et al. (2007) Search for non-nucleoside inhibitors of HIV-1 reverse transcriptase using chemical similarity, molecular docking, and MM-GB/SA scoring. Journal of Chemical Information and Modeling. 47: 2416-28 |
| Sattelmeyer KW, Tubert-Brohman I, Jorgensen WL. (2006) NO-MNDO: Reintroduction of the Overlap Matrix into MNDO. Journal of Chemical Theory and Computation. 2: 413-9 |
| Tubert-Brohman I, Acevedo O, Jorgensen WL. (2006) Elucidation of hydrolysis mechanisms for fatty acid amide hydrolase and its Lys142Ala variant via QM/MM simulations. Journal of the American Chemical Society. 128: 16904-13 |
| Guimarães CR, Udier-Blagović M, Tubert-Brohman I, et al. (2005) Effects of Arg90 Neutralization on the Enzyme-Catalyzed Rearrangement of Chorismate to Prephenate. Journal of Chemical Theory and Computation. 1: 617-25 |