Friesner RA - Search Results

1

Reliable and Accurate Prediction of Single-Residue pK_a Values through Free Energy Perturbation Calculations.

Coskun D, Chen W, Clark AJ, Lu C, Harder ED, Wang L, Friesner RA, Miller EB. Coskun D, et al. Among authors: friesner ra. J Chem Theory Comput. 2022 Dec 13;18(12):7193-7204. doi: 10.1021/acs.jctc.2c00954. Epub 2022 Nov 16. J Chem Theory Comput. 2022. PMID: 36384001

2

Structure and dynamics of the solvation of bovine pancreatic trypsin inhibitor in explicit water: a comparative study of the effects of solvent and protein polarizability.

Kim B, Young T, Harder E, Friesner RA, Berne BJ. Kim B, et al. Among authors: friesner ra. J Phys Chem B. 2005 Sep 1;109(34):16529-38. doi: 10.1021/jp051569v. J Phys Chem B. 2005. PMID: 16853101 Free PMC article.

3

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.

4

QM/MM Simulation on P450 BM3 Enzyme Catalysis Mechanism.

Tian L, Friesner RA. Tian L, et al. Among authors: friesner ra. J Chem Theory Comput. 2009;5(5):1421-1431. doi: 10.1021/ct900040n. J Chem Theory Comput. 2009. PMID: 20046929 Free PMC article.

5

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.

6

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.

7

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.

8

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 …

9

Replica exchange with solute scaling: a more efficient version of replica exchange with solute tempering (REST2).

Wang L, Friesner RA, Berne BJ. Wang L, et al. Among authors: friesner ra. J Phys Chem B. 2011 Aug 4;115(30):9431-8. doi: 10.1021/jp204407d. Epub 2011 Jul 7. J Phys Chem B. 2011. PMID: 21714551 Free PMC article.

10

IDSite: An accurate approach to predict P450-mediated drug metabolism.

Li J, Schneebeli ST, Bylund J, Farid R, Friesner RA. Li J, et al. Among authors: friesner ra. J Chem Theory Comput. 2011 Nov 8;7(11):3829-3845. doi: 10.1021/ct200462q. J Chem Theory Comput. 2011. PMID: 22247702 Free PMC article.

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