197 related articles for article (PubMed ID: 17744720)
1. An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation.
Cramer CJ; Truhlar DG
Science; 1992 Apr; 256(5054):213-7. PubMed ID: 17744720
[TBL] [Abstract][Full Text] [Related]
2. Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
Marenich AV; Cramer CJ; Truhlar DG
J Phys Chem B; 2009 May; 113(18):6378-96. PubMed ID: 19366259
[TBL] [Abstract][Full Text] [Related]
3. Charge-dependent cavity radii for an accurate dielectric continuum model of solvation with emphasis on ions: aqueous solutes with oxo, hydroxo, amino, methyl, chloro, bromo, and fluoro functionalities.
Ginovska B; Camaioni DM; Dupuis M; Schwerdtfeger CA; Gil Q
J Phys Chem A; 2008 Oct; 112(42):10604-13. PubMed ID: 18816107
[TBL] [Abstract][Full Text] [Related]
4. Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges.
Marenich AV; Olson RM; Kelly CP; Cramer CJ; Truhlar DG
J Chem Theory Comput; 2007 Nov; 3(6):2011-33. PubMed ID: 26636198
[TBL] [Abstract][Full Text] [Related]
5. 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. PubMed ID: 17317248
[TBL] [Abstract][Full Text] [Related]
6. Free energy of solvation from molecular dynamics simulation applying Voronoi-Delaunay triangulation to the cavity creation.
Goncalves PF; Stassen H
J Chem Phys; 2005 Dec; 123(21):214109. PubMed ID: 16356041
[TBL] [Abstract][Full Text] [Related]
7. Extension of a temperature-dependent aqueous solvation model to compounds containing nitrogen, fluorine, chlorine, bromine, and sulfur.
Chamberlin AC; Cramer CJ; Truhlar DG
J Phys Chem B; 2008 Mar; 112(10):3024-39. PubMed ID: 18281971
[TBL] [Abstract][Full Text] [Related]
8. SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute-Water Clusters.
Kelly CP; Cramer CJ; Truhlar DG
J Chem Theory Comput; 2005 Nov; 1(6):1133-52. PubMed ID: 26631657
[TBL] [Abstract][Full Text] [Related]
9. Aqueous solvation free energies of ions and ion-water clusters based on an accurate value for the absolute aqueous solvation free energy of the proton.
Kelly CP; Cramer CJ; Truhlar DG
J Phys Chem B; 2006 Aug; 110(32):16066-81. PubMed ID: 16898764
[TBL] [Abstract][Full Text] [Related]
10. 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; 114(26):8667-75. PubMed ID: 20552986
[TBL] [Abstract][Full Text] [Related]
11. Calculation of solvation free energy from quantum mechanical charge density and continuum dielectric theory.
Wang M; Wong CF
J Phys Chem A; 2006 Apr; 110(14):4873-9. PubMed ID: 16599457
[TBL] [Abstract][Full Text] [Related]
12. Ab initio self-consistent field and potential-dependent partial equalization of orbital electronegativity calculations of hydration properties of N-acetyl-N'-methyl-alanineamide.
Grant JA; Williams RL; Scheraga HA
Biopolymers; 1990; 30(9-10):929-49. PubMed ID: 2092822
[TBL] [Abstract][Full Text] [Related]
13. Calculation of the solvation free energy of neutral and ionic molecules in diverse solvents.
Lee S; Cho KH; Lee CJ; Kim GE; Na CH; In Y; No KT
J Chem Inf Model; 2011 Jan; 51(1):105-14. PubMed ID: 21133372
[TBL] [Abstract][Full Text] [Related]
14. The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding method.
Xie L; Liu H
J Comput Chem; 2002 Nov; 23(15):1404-15. PubMed ID: 12370943
[TBL] [Abstract][Full Text] [Related]
15. Free energy of solvation from molecular dynamics simulations for low dielectric solvents.
Gonçalves PF; Stassen H
J Comput Chem; 2003 Nov; 24(14):1758-65. PubMed ID: 12964194
[TBL] [Abstract][Full Text] [Related]
16. Application of a two-length-scale field theory to the solvation of neutral and charged molecules.
Sitnikov G; Taran M; Muryshev A; Nechaev S
J Chem Phys; 2006 Mar; 124(9):94501. PubMed ID: 16526861
[TBL] [Abstract][Full Text] [Related]
17. VBSM: a solvation model based on valence bond theory.
Su P; Wu W; Kelly CP; Cramer CJ; Truhlar DG
J Phys Chem A; 2008 Dec; 112(50):12761-8. PubMed ID: 18671376
[TBL] [Abstract][Full Text] [Related]
18. Absolute solvation free energy of Li+ and Na+ ions in dimethyl sulfoxide solution: a theoretical ab initio and cluster-continuum model study.
Westphal E; Pliego JR
J Chem Phys; 2005 Aug; 123(7):074508. PubMed ID: 16229602
[TBL] [Abstract][Full Text] [Related]
19. Simulations of solvation free energies and solubilities in supercritical solvents.
Su Z; Maroncelli M
J Chem Phys; 2006 Apr; 124(16):164506. PubMed ID: 16674145
[TBL] [Abstract][Full Text] [Related]
20. Revised self-consistent continuum solvation in electronic-structure calculations.
Andreussi O; Dabo I; Marzari N
J Chem Phys; 2012 Feb; 136(6):064102. PubMed ID: 22360164
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]