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Similar articles for PubMed (Select 23456962)

1.

Comparative assessment of computational methods for the determination of solvation free energies in alcohol-based molecules.

Martins SA, Sousa SF.

J Comput Chem. 2013 Jun 5;34(15):1354-62. doi: 10.1002/jcc.23264. Epub 2013 Mar 1.

PMID:
23456962
2.

Accurate predictions of nonpolar solvation free energies require explicit consideration of binding-site hydration.

Genheden S, Mikulskis P, Hu L, Kongsted J, Söderhjelm P, Ryde U.

J Am Chem Soc. 2011 Aug 24;133(33):13081-92. doi: 10.1021/ja202972m. Epub 2011 Jul 29.

PMID:
21728337
3.

Application of the frozen atom approximation to the GB/SA continuum model for solvation free energy.

Guvench O, Weiser J, Shenkin P, Kolossváry I, Still WC.

J Comput Chem. 2002 Jan 30;23(2):214-21.

PMID:
11924735
4.

Calculating pKa values for substituted phenols and hydration energies for other compounds with the first-order Fuzzy-Border continuum solvation model.

Sharma I, Kaminski GA.

J Comput Chem. 2012 Nov 15;33(30):2388-99. doi: 10.1002/jcc.23074. Epub 2012 Jul 19.

5.

Converging free energy estimates: MM-PB(GB)SA studies on the protein-protein complex Ras-Raf.

Gohlke H, Case DA.

J Comput Chem. 2004 Jan 30;25(2):238-50.

PMID:
14648622
6.

Quantum mechanical continuum solvation models for ionic liquids.

Bernales VS, Marenich AV, Contreras R, Cramer CJ, Truhlar DG.

J Phys Chem B. 2012 Aug 2;116(30):9122-9. doi: 10.1021/jp304365v. Epub 2012 Jul 13.

PMID:
22734466
8.
9.

Comparison of two simulation methods to compute solvation free energies and partition coefficients.

Yang L, Ahmed A, Sandler SI.

J Comput Chem. 2013 Feb 5;34(4):284-93. doi: 10.1002/jcc.23127. Epub 2012 Oct 29.

PMID:
23109246
10.

Continuum solvation models in the linear interaction energy method.

Carlsson J, Andér M, Nervall M, Aqvist J.

J Phys Chem B. 2006 Jun 22;110(24):12034-41.

PMID:
16800513
11.
12.

Comparison of end-point continuum-solvation methods for the calculation of protein-ligand binding free energies.

Genheden S, Ryde U.

Proteins. 2012 May;80(5):1326-42. doi: 10.1002/prot.24029. Epub 2012 Feb 13.

PMID:
22274991
13.
15.

Calculation of solvation free energies of charged solutes using mixed cluster/continuum models.

Bryantsev VS, Diallo MS, Goddard WA 3rd.

J Phys Chem B. 2008 Aug 14;112(32):9709-19. doi: 10.1021/jp802665d. Epub 2008 Jul 23.

PMID:
18646800
16.

Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models.

Ribeiro RF, Marenich AV, Cramer CJ, Truhlar DG.

J Comput Aided Mol Des. 2010 Apr;24(4):317-33. doi: 10.1007/s10822-010-9333-9. Epub 2010 Apr 1.

PMID:
20358259
17.

Explicitly representing the solvation shell in continuum solvent calculations.

da Silva EF, Svendsen HF, Merz KM.

J Phys Chem A. 2009 Jun 4;113(22):6404-9. doi: 10.1021/jp809712y.

18.

An extended aqueous solvation model based on atom-weighted solvent accessible surface areas: SAWSA v2.0 model.

Hou T, Zhang W, Huang Q, Xu X.

J Mol Model. 2005 Feb;11(1):26-40. Epub 2004 Nov 24.

PMID:
15565273
19.

I-SOLV: a new surface-based empirical model for computing solvation free energies.

Wang R, Lin F, Xu Y, Cheng T.

J Mol Graph Model. 2007 Jul;26(1):368-77. Epub 2007 Jan 17.

PMID:
17317248
20.

Performance of SM8 on a test to predict small-molecule solvation free energies.

Chamberlin AC, Cramer CJ, Truhlar DG.

J Phys Chem B. 2008 Jul 24;112(29):8651-5. doi: 10.1021/jp8028038. Epub 2008 Jun 26.

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