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Items: 1 to 20 of 109

1.

Simple liquid models with corrected dielectric constants.

Fennell CJ, Li L, Dill KA.

J Phys Chem B. 2012 Jun 14;116(23):6936-44. doi: 10.1021/jp3002383. Epub 2012 Mar 21.

2.

Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models.

Sundararaman R, Gunceler D, Arias TA.

J Chem Phys. 2014 Oct 7;141(13):134105. doi: 10.1063/1.4896827.

PMID:
25296782
3.

A recipe for free-energy functionals of polarizable molecular fluids.

Sundararaman R, Letchworth-Weaver K, Arias TA.

J Chem Phys. 2014 Apr 14;140(14):144504. doi: 10.1063/1.4870653.

PMID:
24735302
4.

Water at hydrophobic surfaces: when weaker is better.

Hore DK, Walker DS, Richmond GL.

J Am Chem Soc. 2008 Feb 13;130(6):1800-1. doi: 10.1021/ja0755616. Epub 2008 Jan 18. No abstract available.

PMID:
18201083
5.
6.

Effects of Polarizable Solvent Models upon the Relative Stability of an α-Helical and a β-Hairpin Structure of an Alanine Decapeptide.

Lin Z, van Gunsteren WF.

J Chem Theory Comput. 2015 May 12;11(5):1983-6. doi: 10.1021/acs.jctc.5b00210.

PMID:
26574403
7.

Strategy using three layers of surface charge for computing solvation free energy of ions.

Yang PK.

Biophys Chem. 2013 Dec 31;184:87-94. doi: 10.1016/j.bpc.2013.09.007. Epub 2013 Oct 8.

PMID:
24157373
8.

Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments.

Pasalić H, Aquino AJ, Tunega D, Haberhauer G, Gerzabek MH, Georg HC, Moraes TF, Coutinho K, Canuto S, Lischka H.

J Comput Chem. 2010 Jul 30;31(10):2046-55. doi: 10.1002/jcc.21491.

PMID:
20127744
9.
10.
11.

Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent.

Mobley DL, Dumont E, Chodera JD, Dill KA.

J Phys Chem B. 2007 Mar 8;111(9):2242-54. Epub 2007 Feb 10. Erratum in: J Phys Chem B. 2011 Feb 10;115(5):1329-32.

PMID:
17291029
12.

Ultrasonic destruction of chloroform and carbon tetrachloride in aqueous solution.

Wu CD, Liu XH, Fan JC, Wang LS.

J Environ Sci Health A Tox Hazard Subst Environ Eng. 2001;36(6):947-55.

PMID:
11501317
13.

Assessing Molecular Dynamics Simulations with Solvatochromism Modeling.

Schwabe T.

J Phys Chem B. 2015 Aug 20;119(33):10693-700. doi: 10.1021/acs.jpcb.5b05206. Epub 2015 Aug 6. Erratum in: J Phys Chem B. 2016 May 12;120(18):4329.

PMID:
26220273
14.

Mode-specific energy absorption by solvent molecules during CO2 vibrational cooling.

Kandratsenka A, Schroeder J, Schwarzer D, Vikhrenko VS.

Phys Chem Chem Phys. 2007 Apr 14;9(14):1688-92. Epub 2007 Feb 23.

PMID:
17396180
15.

Explicit Solvent Hydration Benchmark for Proteins with Application to the PBSA Method.

Setny P, Dudek A.

J Chem Theory Comput. 2017 Jun 13;13(6):2762-2776. doi: 10.1021/acs.jctc.7b00247. Epub 2017 May 24.

PMID:
28498675
16.

Coarse-grained models for the solvents dimethyl sulfoxide, chloroform, and methanol.

Allison JR, Riniker S, van Gunsteren WF.

J Chem Phys. 2012 Feb 7;136(5):054505. doi: 10.1063/1.3681140.

PMID:
22320749
17.

A polarizable empirical force field for molecular dynamics simulation of liquid hydrocarbons.

Szklarczyk OM, Bachmann SJ, van Gunsteren WF.

J Comput Chem. 2014 Apr 15;35(10):789-801. doi: 10.1002/jcc.23551. Epub 2014 Feb 19.

PMID:
26248885
18.

Halothane solvation in water and organic solvents from molecular simulations with new polarizable potential function.

Subbotina JO, Johannes J, Lev B, Noskov SY.

J Phys Chem B. 2010 May 20;114(19):6401-8. doi: 10.1021/jp908339j.

PMID:
20411978
19.

Influence of chloroform in liquid-ordered and liquid-disordered phases in lipid membranes.

Reigada R.

J Phys Chem B. 2011 Mar 24;115(11):2527-35. doi: 10.1021/jp110699h. Epub 2011 Feb 25.

PMID:
21351728
20.

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