Kalyanaraman C - Search Results

1

Structure-based discovery of nonopioid analgesics acting through the α_2A-adrenergic receptor.

Fink EA, Xu J, Hübner H, Braz JM, Seemann P, Avet C, Craik V, Weikert D, Schmidt MF, Webb CM, Tolmachova NA, Moroz YS, Huang XP, Kalyanaraman C, Gahbauer S, Chen G, Liu Z, Jacobson MP, Irwin JJ, Bouvier M, Du Y, Shoichet BK, Basbaum AI, Gmeiner P. Fink EA, et al. Among authors: kalyanaraman c. Science. 2022 Sep 30;377(6614):eabn7065. doi: 10.1126/science.abn7065. Epub 2022 Sep 30. Science. 2022. PMID: 36173843 Free PMC article.

2

Virtual screening against highly charged active sites: identifying substrates of alpha-beta barrel enzymes.

Kalyanaraman C, Bernacki K, Jacobson MP. Kalyanaraman C, et al. Biochemistry. 2005 Feb 15;44(6):2059-71. doi: 10.1021/bi0481186. Biochemistry. 2005. PMID: 15697231 Free article.

3

Virtual ligand screening against Escherichia coli dihydrofolate reductase: improving docking enrichment using physics-based methods.

Bernacki K, Kalyanaraman C, Jacobson MP. Bernacki K, et al. Among authors: kalyanaraman c. J Biomol Screen. 2005 Oct;10(7):675-81. doi: 10.1177/1087057105281220. Epub 2005 Sep 16. J Biomol Screen. 2005. PMID: 16170049

4

Physics-based scoring of protein-ligand complexes: enrichment of known inhibitors in large-scale virtual screening.

Huang N, Kalyanaraman C, Irwin JJ, Jacobson MP. Huang N, et al. Among authors: kalyanaraman c. J Chem Inf Model. 2006 Jan-Feb;46(1):243-53. doi: 10.1021/ci0502855. J Chem Inf Model. 2006. PMID: 16426060

5

Conformational flexibility, internal hydrogen bonding, and passive membrane permeability: successful in silico prediction of the relative permeabilities of cyclic peptides.

Rezai T, Bock JE, Zhou MV, Kalyanaraman C, Lokey RS, Jacobson MP. Rezai T, et al. Among authors: kalyanaraman c. J Am Chem Soc. 2006 Nov 1;128(43):14073-80. doi: 10.1021/ja063076p. J Am Chem Soc. 2006. PMID: 17061890

6

Molecular mechanics methods for predicting protein-ligand binding.

Huang N, Kalyanaraman C, Bernacki K, Jacobson MP. Huang N, et al. Among authors: kalyanaraman c. Phys Chem Chem Phys. 2006 Nov 28;8(44):5166-77. doi: 10.1039/b608269f. Epub 2006 Sep 1. Phys Chem Chem Phys. 2006. PMID: 17203140 Review.

7

An atomistic model of passive membrane permeability: application to a series of FDA approved drugs.

Kalyanaraman C, Jacobson MP. Kalyanaraman C, et al. J Comput Aided Mol Des. 2007 Dec;21(12):675-9. doi: 10.1007/s10822-007-9141-z. Epub 2007 Nov 8. J Comput Aided Mol Des. 2007. PMID: 17989930

8

Discovery of a dipeptide epimerase enzymatic function guided by homology modeling and virtual screening.

Kalyanaraman C, Imker HJ, Fedorov AA, Fedorov EV, Glasner ME, Babbitt PC, Almo SC, Gerlt JA, Jacobson MP. Kalyanaraman C, et al. Structure. 2008 Nov 12;16(11):1668-77. doi: 10.1016/j.str.2008.08.015. Structure. 2008. PMID: 19000819 Free PMC article.

9

Automated site preparation in physics-based rescoring of receptor ligand complexes.

Rapp CS, Schonbrun C, Jacobson MP, Kalyanaraman C, Huang N. Rapp CS, et al. Among authors: kalyanaraman c. Proteins. 2009 Oct;77(1):52-61. doi: 10.1002/prot.22415. Proteins. 2009. PMID: 19382204 Free PMC article.

10

Studying enzyme-substrate specificity in silico: a case study of the Escherichia coli glycolysis pathway.

Kalyanaraman C, Jacobson MP. Kalyanaraman C, et al. Biochemistry. 2010 May 18;49(19):4003-5. doi: 10.1021/bi100445g. Biochemistry. 2010. PMID: 20415432 Free PMC article.

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