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Items: 1 to 20 of 681

1.

The importance of excluded solvent volume effects in computing hydration free energies.

Yang PK, Lim C.

J Phys Chem B. 2008 Nov 27;112(47):14863-8. doi: 10.1021/jp801960p.

PMID:
18956834
2.

Reformulation of Maxwell's equations to incorporate near-solute solvent structure.

Yang PK, Lim C.

J Phys Chem B. 2008 Sep 4;112(35):10791-4. doi: 10.1021/jp805705m. Epub 2008 Aug 12.

PMID:
18698705
3.
5.
6.

Hydration in discrete water. A mean field, cellular automata based approach to calculating hydration free energies.

Setny P, Zacharias M.

J Phys Chem B. 2010 Jul 8;114(26):8667-75. doi: 10.1021/jp102462s.

PMID:
20552986
7.

FACTS: Fast analytical continuum treatment of solvation.

Haberthür U, Caflisch A.

J Comput Chem. 2008 Apr 15;29(5):701-15.

PMID:
17918282
8.

Hydration free energies of amino acids: why side chain analog data are not enough.

König G, Boresch S.

J Phys Chem B. 2009 Jul 2;113(26):8967-74. doi: 10.1021/jp902638y.

PMID:
19507836
9.

Free energy of solvation from molecular dynamics simulations for low dielectric solvents.

Gonçalves PF, Stassen H.

J Comput Chem. 2003 Nov 15;24(14):1758-65.

PMID:
12964194
10.

On the molecular origins of volumetric data.

Chalikian TV.

J Phys Chem B. 2008 Jan 24;112(3):911-7. doi: 10.1021/jp709578u. Epub 2008 Jan 3.

PMID:
18171052
11.

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
12.
13.

Accuracy of the microsolvation-continuum approach in computing the pK(a) and the free energies of formation of phosphate species in aqueous solution.

Tang E, Di Tommaso D, de Leeuw NH.

Phys Chem Chem Phys. 2010 Nov 7;12(41):13804-15. doi: 10.1039/c0cp00175a. Epub 2010 Sep 23.

PMID:
20862433
14.

Water coordination structures and the excess free energy of the liquid.

Merchant S, Shah JK, Asthagiri D.

J Chem Phys. 2011 Mar 28;134(12):124514. doi: 10.1063/1.3572058.

PMID:
21456683
15.

Incorporating the excluded solvent volume and surface charges for computing solvation free energy.

Yang PK.

J Comput Chem. 2014 Jan 5;35(1):62-9. doi: 10.1002/jcc.23466. Epub 2013 Oct 15.

PMID:
24129882
16.
17.

Theoretical study of the enol imine <--> enaminone tautomeric equilibrium in organic solvents.

Nagy PI, Fabian WM.

J Phys Chem B. 2006 Dec 14;110(49):25026-32.

PMID:
17149926
18.

Monte Carlo simulations of the solution structure of simple alcohols in water-acetonitrile mixtures.

Nagy PI, Erhardt PW.

J Phys Chem B. 2005 Mar 31;109(12):5855-72.

PMID:
16851638
19.

A linear scaling study of solvent-solute interaction energy of drug molecules in aqua solution.

Bondesson L, Rudberg E, Luo Y, Sałek P.

J Phys Chem B. 2007 Aug 30;111(34):10320-8. Epub 2007 Aug 4.

PMID:
17676891
20.

Description of hydration free energy density as a function of molecular physical properties.

No KT, Kim SG, Cho KH, Scheraga HA.

Biophys Chem. 1999 Apr 5;78(1-2):127-45.

PMID:
17030307

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