292 related articles for article (PubMed ID: 22322391)
1. 3D-RISM-KH molecular theory of solvation and density functional theory investigation of the role of water in the aggregation of model asphaltenes.
da Costa LM; Hayaki S; Stoyanov SR; Gusarov S; Tan X; Gray MR; Stryker JM; Tykwinski R; Carneiro JW; Sato H; Seidl PR; Kovalenko A
Phys Chem Chem Phys; 2012 Mar; 14(11):3922-34. PubMed ID: 22322391
[TBL] [Abstract][Full Text] [Related]
2. Electronic structure, binding energy, and solvation structure of the streptavidin-biotin supramolecular complex: ONIOM and 3D-RISM study.
Li Q; Gusarov S; Evoy S; Kovalenko A
J Phys Chem B; 2009 Jul; 113(29):9958-67. PubMed ID: 19545155
[TBL] [Abstract][Full Text] [Related]
3. Octanol-Water Partition Coefficient from 3D-RISM-KH Molecular Theory of Solvation with Partial Molar Volume Correction.
Huang W; Blinov N; Kovalenko A
J Phys Chem B; 2015 Apr; 119(17):5588-97. PubMed ID: 25844645
[TBL] [Abstract][Full Text] [Related]
4. Biomolecular Simulations with the Three-Dimensional Reference Interaction Site Model with the Kovalenko-Hirata Closure Molecular Solvation Theory.
Roy D; Kovalenko A
Int J Mol Sci; 2021 May; 22(10):. PubMed ID: 34064655
[TBL] [Abstract][Full Text] [Related]
5. Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers.
Casanova D; Gusarov S; Kovalenko A; Ziegler T
J Chem Theory Comput; 2007 Mar; 3(2):458-76. PubMed ID: 26637028
[TBL] [Abstract][Full Text] [Related]
6. Multiple time step molecular dynamics in the optimized isokinetic ensemble steered with the molecular theory of solvation: accelerating with advanced extrapolation of effective solvation forces.
Omelyan I; Kovalenko A
J Chem Phys; 2013 Dec; 139(24):244106. PubMed ID: 24387356
[TBL] [Abstract][Full Text] [Related]
7. MTS-MD of Biomolecules Steered with 3D-RISM-KH Mean Solvation Forces Accelerated with Generalized Solvation Force Extrapolation.
Omelyan I; Kovalenko A
J Chem Theory Comput; 2015 Apr; 11(4):1875-95. PubMed ID: 26574393
[TBL] [Abstract][Full Text] [Related]
8. Ab initio study of ionic liquids by KS-DFT/3D-RISM-KH theory.
Malvaldi M; Bruzzone S; Chiappe C; Gusarov S; Kovalenko A
J Phys Chem B; 2009 Mar; 113(11):3536-42. PubMed ID: 19278268
[TBL] [Abstract][Full Text] [Related]
9. MP2, density functional theory, and molecular mechanical calculations of C-H...pi and hydrogen bond interactions in a cellulose-binding module-cellulose model system.
Mohamed MN; Watts HD; Guo J; Catchmark JM; Kubicki JD
Carbohydr Res; 2010 Aug; 345(12):1741-51. PubMed ID: 20580346
[TBL] [Abstract][Full Text] [Related]
10. 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]
11. The solvation, partitioning, hydrogen bonding, and dimerization of nucleotide bases: a multifaceted challenge for quantum chemistry.
Ribeiro RF; Marenich AV; Cramer CJ; Truhlar DG
Phys Chem Chem Phys; 2011 Jun; 13(23):10908-22. PubMed ID: 21566800
[TBL] [Abstract][Full Text] [Related]
12. Predicting Accurate Solvation Free Energy in n-Octanol Using 3D-RISM-KH Molecular Theory of Solvation: Making Right Choices.
Roy D; Blinov N; Kovalenko A
J Phys Chem B; 2017 Oct; 121(39):9268-9273. PubMed ID: 28880087
[TBL] [Abstract][Full Text] [Related]
13. Solvation and crystal effects in bilirubin studied by NMR spectroscopy and density functional theory.
Rohmer T; Matysik J; Mark F
J Phys Chem A; 2011 Oct; 115(42):11696-714. PubMed ID: 21846145
[TBL] [Abstract][Full Text] [Related]
14. Investigation of noncovalent interactions in deprotonated peptides: structural and energetic competition between aggregation and hydration.
Liu D; Wyttenbach T; Carpenter CJ; Bowers MT
J Am Chem Soc; 2004 Mar; 126(10):3261-70. PubMed ID: 15012157
[TBL] [Abstract][Full Text] [Related]
15. An MM/3D-RISM approach for ligand binding affinities.
Genheden S; Luchko T; Gusarov S; Kovalenko A; Ryde U
J Phys Chem B; 2010 Jul; 114(25):8505-16. PubMed ID: 20524650
[TBL] [Abstract][Full Text] [Related]
16. Diffusion and aggregation of sodium fluorescein in aqueous solutions.
Casalini T; Salvalaglio M; Perale G; Masi M; Cavallotti C
J Phys Chem B; 2011 Nov; 115(44):12896-904. PubMed ID: 21957875
[TBL] [Abstract][Full Text] [Related]
17. 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]
18. Comparison of polarizable continuum model and quantum mechanics/molecular mechanics solute electronic polarization: study of the optical and magnetic properties of diazines in water.
Manzoni V; Lyra ML; Coutinho K; Canuto S
J Chem Phys; 2011 Oct; 135(14):144103. PubMed ID: 22010694
[TBL] [Abstract][Full Text] [Related]
19. Modeling solvatochromic shifts using the orbital-free embedding potential at statistically mechanically averaged solvent density.
Kaminski JW; Gusarov S; Wesolowski TA; Kovalenko A
J Phys Chem A; 2010 May; 114(20):6082-96. PubMed ID: 20420454
[TBL] [Abstract][Full Text] [Related]
20. Localization and visualization of excess chemical potential in statistical mechanical integral equation theory 3D-HNC-RISM.
Du QS; Liu PJ; Huang RB
J Mol Graph Model; 2008 Feb; 26(6):1014-9. PubMed ID: 17913525
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]