Gusarov S - Search Results

1

An MM/3D-RISM approach for ligand binding affinities.

Genheden S, Luchko T, Gusarov S, Kovalenko A, Ryde U. Genheden S, et al. Among authors: gusarov s. J Phys Chem B. 2010 Jul 1;114(25):8505-16. doi: 10.1021/jp101461s. J Phys Chem B. 2010. PMID: 20524650

2

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. Gusarov S, et al. J Phys Chem A. 2006 May 11;110(18):6083-90. doi: 10.1021/jp054344t. J Phys Chem A. 2006. PMID: 16671679

3

Microtubule stability studied by three-dimensional molecular theory of solvation.

Drabik P, Gusarov S, Kovalenko A. Drabik P, et al. Among authors: gusarov s. Biophys J. 2007 Jan 15;92(2):394-403. doi: 10.1529/biophysj.106.089987. Epub 2006 Oct 20. Biophys J. 2007. PMID: 17056728 Free PMC article.

4

Ab initio study of ionic liquids by KS-DFT/3D-RISM-KH theory.

Malvaldi M, Bruzzone S, Chiappe C, Gusarov S, Kovalenko A. Malvaldi M, et al. Among authors: gusarov s. J Phys Chem B. 2009 Mar 19;113(11):3536-42. doi: 10.1021/jp810887z. J Phys Chem B. 2009. PMID: 19278268

5

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. Li Q, et al. Among authors: gusarov s. J Phys Chem B. 2009 Jul 23;113(29):9958-67. doi: 10.1021/jp902668c. J Phys Chem B. 2009. PMID: 19545155

6

Computational and experimental study of the structure, binding preferences, and spectroscopy of nickel(II) and vanadyl porphyrins in petroleum.

Stoyanov SR, Yin CX, Gray MR, Stryker JM, Gusarov S, Kovalenko A. Stoyanov SR, et al. Among authors: gusarov s. J Phys Chem B. 2010 Feb 18;114(6):2180-8. doi: 10.1021/jp908641t. J Phys Chem B. 2010. PMID: 20099931

7

Modeling solvatochromic shifts using the orbital-free embedding potential at statistically mechanically averaged solvent density.

Kaminski JW, Gusarov S, Wesolowski TA, Kovalenko A. Kaminski JW, et al. Among authors: gusarov s. J Phys Chem A. 2010 May 27;114(20):6082-96. doi: 10.1021/jp100158h. J Phys Chem A. 2010. PMID: 20420454

8

Three-dimensional molecular theory of solvation coupled with molecular dynamics in Amber.

Luchko T, Gusarov S, Roe DR, Simmerling C, Case DA, Tuszynski J, Kovalenko A. Luchko T, et al. Among authors: gusarov s. J Chem Theory Comput. 2010 Mar 9;6(3):607-624. doi: 10.1021/ct900460m. J Chem Theory Comput. 2010. PMID: 20440377 Free PMC article.

9

Diazonium-derived aryl films on gold nanoparticles: evidence for a carbon-gold covalent bond.

Laurentius L, Stoyanov SR, Gusarov S, Kovalenko A, Du R, Lopinski GP, McDermott MT. Laurentius L, et al. Among authors: gusarov s. ACS Nano. 2011 May 24;5(5):4219-27. doi: 10.1021/nn201110r. Epub 2011 May 4. ACS Nano. 2011. PMID: 21520960

10

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. da Costa LM, et al. Among authors: gusarov s. Phys Chem Chem Phys. 2012 Mar 21;14(11):3922-34. doi: 10.1039/c2cp23131j. Epub 2012 Feb 9. Phys Chem Chem Phys. 2012. PMID: 22322391

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