Abel R - Search Results

1

Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics.

Yu HS, Gao C, Lupyan D, Wu Y, Kimura T, Wu C, Jacobson L, Harder E, Abel R, Wang L. Yu HS, et al. Among authors: abel r. J Chem Inf Model. 2019 Sep 23;59(9):3955-3967. doi: 10.1021/acs.jcim.9b00268. Epub 2019 Sep 12. J Chem Inf Model. 2019. PMID: 31425654

2

Thermodynamic properties of liquid water: an application of a nonparametric approach to computing the entropy of a neat fluid.

Wang L, Abel R, Friesner RA, Berne BJ. Wang L, et al. Among authors: abel r. J Chem Theory Comput. 2009 Jun 9;5(6):1462-1473. doi: 10.1021/ct900078k. J Chem Theory Comput. 2009. PMID: 19851475 Free PMC article.

3

A displaced-solvent functional analysis of model hydrophobic enclosures.

Abel R, Wang L, Friesner RA, Berne BJ. Abel R, et al. J Chem Theory Comput. 2010 Aug 20;6(9):2924-2934. doi: 10.1021/ct100215c. J Chem Theory Comput. 2010. PMID: 21135914 Free PMC article.

4

Lead optimization mapper: automating free energy calculations for lead optimization.

Liu S, Wu Y, Lin T, Abel R, Redmann JP, Summa CM, Jaber VR, Lim NM, Mobley DL. Liu S, et al. Among authors: abel r. J Comput Aided Mol Des. 2013 Sep;27(9):755-70. doi: 10.1007/s10822-013-9678-y. Epub 2013 Sep 26. J Comput Aided Mol Des. 2013. PMID: 24072356 Free PMC article.

5

Docking covalent inhibitors: a parameter free approach to pose prediction and scoring.

Zhu K, Borrelli KW, Greenwood JR, Day T, Abel R, Farid RS, Harder E. Zhu K, et al. Among authors: abel r. J Chem Inf Model. 2014 Jul 28;54(7):1932-40. doi: 10.1021/ci500118s. Epub 2014 Jun 26. J Chem Inf Model. 2014. PMID: 24916536

6

Docking and free energy perturbation studies of ligand binding in the kappa opioid receptor.

Goldfeld DA, Murphy R, Kim B, Wang L, Beuming T, Abel R, Friesner RA. Goldfeld DA, et al. Among authors: abel r. J Phys Chem B. 2015 Jan 22;119(3):824-35. doi: 10.1021/jp5053612. Epub 2014 Nov 26. J Phys Chem B. 2015. PMID: 25395044

7

Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field.

Wang L, Wu Y, Deng Y, Kim B, Pierce L, Krilov G, Lupyan D, Robinson S, Dahlgren MK, Greenwood J, Romero DL, Masse C, Knight JL, Steinbrecher T, Beuming T, Damm W, Harder E, Sherman W, Brewer M, Wester R, Murcko M, Frye L, Farid R, Lin T, Mobley DL, Jorgensen WL, Berne BJ, Friesner RA, Abel R. Wang L, et al. Among authors: abel r. J Am Chem Soc. 2015 Feb 25;137(7):2695-703. doi: 10.1021/ja512751q. Epub 2015 Feb 12. J Am Chem Soc. 2015. PMID: 25625324

8

How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations.

Kaus JW, Harder E, Lin T, Abel R, McCammon JA, Wang L. Kaus JW, et al. Among authors: abel r. J Chem Theory Comput. 2015 Jun 9;11(6):2670-9. doi: 10.1021/acs.jctc.5b00214. J Chem Theory Comput. 2015. PMID: 26085821 Free PMC article.

9

Accurate Binding Free Energy Predictions in Fragment Optimization.

Steinbrecher TB, Dahlgren M, Cappel D, Lin T, Wang L, Krilov G, Abel R, Friesner R, Sherman W. Steinbrecher TB, et al. Among authors: abel r. J Chem Inf Model. 2015 Nov 23;55(11):2411-20. doi: 10.1021/acs.jcim.5b00538. Epub 2015 Oct 21. J Chem Inf Model. 2015. PMID: 26457994

10

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins.

Harder E, Damm W, Maple J, Wu C, Reboul M, Xiang JY, Wang L, Lupyan D, Dahlgren MK, Knight JL, Kaus JW, Cerutti DS, Krilov G, Jorgensen WL, Abel R, Friesner RA. Harder E, et al. Among authors: abel r. J Chem Theory Comput. 2016 Jan 12;12(1):281-96. doi: 10.1021/acs.jctc.5b00864. Epub 2015 Dec 1. J Chem Theory Comput. 2016. PMID: 26584231

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