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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.
Repasky MP, Murphy RB, Banks JL, Greenwood JR, Tubert-Brohman I, Bhat S, Friesner RA. Repasky MP, et al. Among authors: tubert brohman i. J Comput Aided Mol Des. 2012 Jun;26(6):787-99. doi: 10.1007/s10822-012-9575-9. Epub 2012 May 11. J Comput Aided Mol Des. 2012. PMID: 22576241
Improved docking of polypeptides with Glide.
Tubert-Brohman I, Sherman W, Repasky M, Beuming T. Tubert-Brohman I, et al. J Chem Inf Model. 2013 Jul 22;53(7):1689-99. doi: 10.1021/ci400128m. Epub 2013 Jul 10. J Chem Inf Model. 2013. PMID: 23800267
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.
Konze KD, Bos PH, Dahlgren MK, Leswing K, Tubert-Brohman I, Bortolato A, Robbason B, Abel R, Bhat S. Konze KD, et al. Among authors: tubert brohman i. J Chem Inf Model. 2019 Sep 23;59(9):3782-3793. doi: 10.1021/acs.jcim.9b00367. Epub 2019 Aug 22. J Chem Inf Model. 2019. PMID: 31404495
Water-assisted proton transfer in ferredoxin I.
Lutz S, Tubert-Brohman I, Yang Y, Meuwly M. Lutz S, et al. Among authors: tubert brohman i. J Biol Chem. 2011 Jul 8;286(27):23679-87. doi: 10.1074/jbc.M111.230003. Epub 2011 Apr 29. J Biol Chem. 2011. PMID: 21531725 Free PMC article.
NO-MNDO:  Reintroduction of the Overlap Matrix into MNDO.
Sattelmeyer KW, Tubert-Brohman I, Jorgensen WL. Sattelmeyer KW, et al. Among authors: tubert brohman i. J Chem Theory Comput. 2006 Mar;2(2):413-9. doi: 10.1021/ct050174c. J Chem Theory Comput. 2006. PMID: 26626528
12 results