Friesner RA - Search Results

1

Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations.

Chen W, Cui D, Jerome SV, Michino M, Lenselink EB, Huggins DJ, Beautrait A, Vendome J, Abel R, Friesner RA, Wang L. Chen W, et al. Among authors: friesner ra. J Chem Inf Model. 2023 May 22;63(10):3171-3185. doi: 10.1021/acs.jcim.3c00013. Epub 2023 May 11. J Chem Inf Model. 2023. PMID: 37167486

2

Motifs for molecular recognition exploiting hydrophobic enclosure in protein-ligand binding.

Young T, Abel R, Kim B, Berne BJ, Friesner RA. Young T, et al. Among authors: friesner ra. Proc Natl Acad Sci U S A. 2007 Jan 16;104(3):808-13. doi: 10.1073/pnas.0610202104. Epub 2007 Jan 4. Proc Natl Acad Sci U S A. 2007. PMID: 17204562 Free PMC article.

3

Role of the active-site solvent in the thermodynamics of factor Xa ligand binding.

Abel R, Young T, Farid R, Berne BJ, Friesner RA. Abel R, et al. Among authors: friesner ra. J Am Chem Soc. 2008 Mar 5;130(9):2817-31. doi: 10.1021/ja0771033. Epub 2008 Feb 12. J Am Chem Soc. 2008. PMID: 18266362 Free PMC article.

4

Protein side-chain dynamics and residual conformational entropy.

Trbovic N, Cho JH, Abel R, Friesner RA, Rance M, Palmer AG 3rd. Trbovic N, et al. Among authors: friesner ra. J Am Chem Soc. 2009 Jan 21;131(2):615-22. doi: 10.1021/ja806475k. J Am Chem Soc. 2009. PMID: 19105660 Free PMC article.

5

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: friesner ra. 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.

6

Dewetting transitions in protein cavities.

Young T, Hua L, Huang X, Abel R, Friesner R, Berne BJ. Young T, et al. Proteins. 2010 Jun;78(8):1856-69. doi: 10.1002/prot.22699. Proteins. 2010. PMID: 20225258 Free PMC article.

7

Competition of electrostatic and hydrophobic interactions between small hydrophobes and model enclosures.

Wang L, Friesner RA, Berne BJ. Wang L, et al. Among authors: friesner ra. J Phys Chem B. 2010 Jun 3;114(21):7294-301. doi: 10.1021/jp100772w. J Phys Chem B. 2010. PMID: 20443643 Free PMC article.

8

Hydrophobic interactions in model enclosures from small to large length scales: non-additivity in explicit and implicit solvent models.

Wang L, Friesner RA, Berne BJ. Wang L, et al. Among authors: friesner ra. Faraday Discuss. 2010;146:247-62; discussion 283-98, 395-401. doi: 10.1039/b925521b. Faraday Discuss. 2010. PMID: 21043426 Free PMC article.

9

A displaced-solvent functional analysis of model hydrophobic enclosures.

Abel R, Wang L, Friesner RA, Berne BJ. Abel R, et al. Among authors: friesner ra. 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.

10

Ligand binding to protein-binding pockets with wet and dry regions.

Wang L, Berne BJ, Friesner RA. Wang L, et al. Among authors: friesner ra. Proc Natl Acad Sci U S A. 2011 Jan 25;108(4):1326-30. doi: 10.1073/pnas.1016793108. Epub 2011 Jan 4. Proc Natl Acad Sci U S A. 2011. PMID: 21205906 Free PMC article.

In addition, WaterMap when combined with the cavity contribution is more predictive than at least one specific implementation [Abel R, Young T, Farid R, Berne BJ, Friesner RA (2008) J Am Chem Soc 130:2817-2831] of the popular MM-GBSA approach to binding affinity cal …

In addition, WaterMap when combined with the cavity contribution is more predictive than at least one specific implementation [Abel R, Young …

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