Jacobson MP - Search Results

1

Signal peptide mimicry primes Sec61 for client-selective inhibition.

Rehan S, Tranter D, Sharp PP, Craven GB, Lowe E, Anderl JL, Muchamuel T, Abrishami V, Kuivanen S, Wenzell NA, Jennings A, Kalyanaraman C, Strandin T, Javanainen M, Vapalahti O, Jacobson MP, McMinn D, Kirk CJ, Huiskonen JT, Taunton J, Paavilainen VO. Rehan S, et al. Among authors: jacobson mp. Nat Chem Biol. 2023 Sep;19(9):1054-1062. doi: 10.1038/s41589-023-01326-1. Epub 2023 May 11. Nat Chem Biol. 2023. PMID: 37169961 Free PMC article.

2

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

Kalyanaraman C, Jacobson MP. Kalyanaraman C, et al. Among authors: jacobson mp. 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

3

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

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

4

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

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

5

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: jacobson mp. J Biomol Screen. 2005 Oct;10(7):675-81. doi: 10.1177/1087057105281220. Epub 2005 Sep 16. J Biomol Screen. 2005. PMID: 16170049

6

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: jacobson mp. J Chem Inf Model. 2006 Jan-Feb;46(1):243-53. doi: 10.1021/ci0502855. J Chem Inf Model. 2006. PMID: 16426060

7

Design of reversible, cysteine-targeted Michael acceptors guided by kinetic and computational analysis.

Krishnan S, Miller RM, Tian B, Mullins RD, Jacobson MP, Taunton J. Krishnan S, et al. Among authors: jacobson mp. J Am Chem Soc. 2014 Sep 10;136(36):12624-30. doi: 10.1021/ja505194w. Epub 2014 Sep 2. J Am Chem Soc. 2014. PMID: 25153195 Free PMC article.

8

Leveraging structure for enzyme function prediction: methods, opportunities, and challenges.

Jacobson MP, Kalyanaraman C, Zhao S, Tian B. Jacobson MP, et al. Trends Biochem Sci. 2014 Aug;39(8):363-71. doi: 10.1016/j.tibs.2014.05.006. Epub 2014 Jul 2. Trends Biochem Sci. 2014. PMID: 24998033 Free PMC article. Review.

9

Molecular mechanics methods for predicting protein-ligand binding.

Huang N, Kalyanaraman C, Bernacki K, Jacobson MP. Huang N, et al. Among authors: jacobson mp. 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.

10

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: jacobson mp. J Am Chem Soc. 2006 Nov 1;128(43):14073-80. doi: 10.1021/ja063076p. J Am Chem Soc. 2006. PMID: 17061890

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