751 related articles for article (PubMed ID: 16599457)
1. 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]
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. 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]
4. Computation of the free energy change associated with one-electron reduction of coenzyme immersed in water: a novel approach within the framework of the quantum mechanical/molecular mechanical method combined with the theory of energy representation.
Takahashi H; Ohno H; Kishi R; Nakano M; Matubayasi N
J Chem Phys; 2008 Nov; 129(20):205103. PubMed ID: 19045881
[TBL] [Abstract][Full Text] [Related]
5. Discrimination between native and intentionally misfolded conformations of proteins: ES/IS, a new method for calculating conformational free energy that uses both dynamics simulations with an explicit solvent and an implicit solvent continuum model.
Vorobjev YN; Almagro JC; Hermans J
Proteins; 1998 Sep; 32(4):399-413. PubMed ID: 9726412
[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. Theoretical determination of the standard reduction potentials of pheophytin-a in N,N-dimethyl formamide and membrane.
Mehta N; Datta SN
J Phys Chem B; 2007 Jun; 111(25):7210-7. PubMed ID: 17536851
[TBL] [Abstract][Full Text] [Related]
8. Self-consistent combination of the three-dimensional RISM theory of molecular solvation with analytical gradients and the Amsterdam density functional package.
Gusarov S; Ziegler T; Kovalenko A
J Phys Chem A; 2006 May; 110(18):6083-90. PubMed ID: 16671679
[TBL] [Abstract][Full Text] [Related]
9. Mechanism of the hydration of carbon dioxide: direct participation of H2O versus microsolvation.
Nguyen MT; Matus MH; Jackson VE; Vu TN; Rustad JR; Dixon DA
J Phys Chem A; 2008 Oct; 112(41):10386-98. PubMed ID: 18816037
[TBL] [Abstract][Full Text] [Related]
10. 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]
11. Implicit solvation based on generalized Born theory in different dielectric environments.
Feig M; Im W; Brooks CL
J Chem Phys; 2004 Jan; 120(2):903-11. PubMed ID: 15267926
[TBL] [Abstract][Full Text] [Related]
12. The dependence of electrostatic solvation energy on dielectric constants in Poisson-Boltzmann calculations.
Tjong H; Zhou HX
J Chem Phys; 2006 Nov; 125(20):206101. PubMed ID: 17144745
[TBL] [Abstract][Full Text] [Related]
13. DFT-based linear solvation energy relationships for the infrared spectral shifts of acetone in polar and nonpolar organic solvents.
Chang CM
J Phys Chem A; 2008 Mar; 112(11):2482-8. PubMed ID: 18284222
[TBL] [Abstract][Full Text] [Related]
14. Efficient implementation of three-dimensional reference interaction site model self-consistent-field method: application to solvatochromic shift calculations.
Minezawa N; Kato S
J Chem Phys; 2007 Feb; 126(5):054511. PubMed ID: 17302489
[TBL] [Abstract][Full Text] [Related]
15. Quantum mechanical continuum solvation models for ionic liquids.
Bernales VS; Marenich AV; Contreras R; Cramer CJ; Truhlar DG
J Phys Chem B; 2012 Aug; 116(30):9122-9. PubMed ID: 22734466
[TBL] [Abstract][Full Text] [Related]
16. Novel quantum mechanical/molecular mechanical method combined with the theory of energy representation: free energy calculation for the Beckmann rearrangement promoted by proton transfers in the supercritical water.
Takahashi H; Tanabe K; Aketa M; Kishi R; Furukawa S; Nakano M
J Chem Phys; 2007 Feb; 126(8):084508. PubMed ID: 17343459
[TBL] [Abstract][Full Text] [Related]
17. FACTS: Fast analytical continuum treatment of solvation.
Haberthür U; Caflisch A
J Comput Chem; 2008 Apr; 29(5):701-15. PubMed ID: 17918282
[TBL] [Abstract][Full Text] [Related]
18. On removal of charge singularity in Poisson-Boltzmann equation.
Cai Q; Wang J; Zhao HK; Luo R
J Chem Phys; 2009 Apr; 130(14):145101. PubMed ID: 19368474
[TBL] [Abstract][Full Text] [Related]
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. PubMed ID: 17317248
[TBL] [Abstract][Full Text] [Related]
20. Linear response theory: an alternative to PB and GB methods for the analysis of molecular dynamics trajectories?
Morreale A; de la Cruz X; Meyer T; Gelpí JL; Luque FJ; Orozco M
Proteins; 2004 Nov; 57(3):458-67. PubMed ID: 15382247
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]