Format
Sort by
Items per page

Send to

Choose Destination

Links from PubMed

Items: 1 to 20 of 385

1.

In silico prediction of drug solubility: 1. Free energy of hydration.

Westergren J, Lindfors L, Höglund T, Lüder K, Nordholm S, Kjellander R.

J Phys Chem B. 2007 Feb 22;111(7):1872-82. Epub 2007 Feb 1.

PMID:
17266351
2.

In silico prediction of drug solubility: 2. Free energy of solvation in pure melts.

Lüder K, Lindfors L, Westergren J, Nordholm S, Kjellander R.

J Phys Chem B. 2007 Feb 22;111(7):1883-92. Epub 2007 Feb 1.

PMID:
17266352
3.

In silico prediction of drug solubility: 4. Will simple potentials suffice?

Lüder K, Lindfors L, Westergren J, Nordholm S, Persson R, Pedersen M.

J Comput Chem. 2009 Sep;30(12):1859-71. doi: 10.1002/jcc.21173.

PMID:
19115279
4.

In silico prediction of drug solubility. 3. Free energy of solvation in pure amorphous matter.

Lüder K, Lindfors L, Westergren J, Nordholm S, Kjellander R.

J Phys Chem B. 2007 Jun 28;111(25):7303-11. Epub 2007 Jun 6.

PMID:
17550285
5.

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.

How hydrophobic hydration responds to solute size and attractions: Theory and simulations.

Athawale MV, Jamadagni SN, Garde S.

J Chem Phys. 2009 Sep 21;131(11):115102. doi: 10.1063/1.3227031.

PMID:
19778151
8.
9.

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
10.

Rational design of ion force fields based on thermodynamic solvation properties.

Horinek D, Mamatkulov SI, Netz RR.

J Chem Phys. 2009 Mar 28;130(12):124507. doi: 10.1063/1.3081142.

PMID:
19334851
11.

Unraveling water's entropic mysteries: a unified view of nonpolar, polar, and ionic hydration.

Ben-Amotz D, Underwood R.

Acc Chem Res. 2008 Aug;41(8):957-67. doi: 10.1021/ar7001478. Review.

PMID:
18710198
12.

Computation of hydration free energies of organic solutes with an implicit water model.

Basilevsky MV, Leontyev IV, Luschekina SV, Kondakova OA, Sulimov VB.

J Comput Chem. 2006 Apr 15;27(5):552-70.

PMID:
16463371
13.

A theoretical analysis on hydration thermodynamics of proteins.

Imai T, Harano Y, Kinoshita M, Kovalenko A, Hirata F.

J Chem Phys. 2006 Jul 14;125(2):24911.

PMID:
16848615
15.

Can the anomalous aqueous solubility of beta-cyclodextrin be explained by its hydration free energy alone?

Cai W, Sun T, Shao X, Chipot C.

Phys Chem Chem Phys. 2008 Jun 14;10(22):3236-43. doi: 10.1039/b717509d. Epub 2008 Apr 24.

PMID:
18500400
16.

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
17.

Accuracy of free energies of hydration using CM1 and CM3 atomic charges.

Udier-Blagović M, Morales De Tirado P, Pearlman SA, Jorgensen WL.

J Comput Chem. 2004 Aug;25(11):1322-32.

PMID:
15185325
18.
20.

Supplemental Content

Support Center