Kamath G - Search Results

1

Combining Force Fields and Neural Networks for an Accurate Representation of Chemically Diverse Molecular Interactions.

Illarionov A, Sakipov S, Pereyaslavets L, Kurnikov IV, Kamath G, Butin O, Voronina E, Ivahnenko I, Leontyev I, Nawrocki G, Darkhovskiy M, Olevanov M, Cherniavskyi YK, Lock C, Greenslade S, Sankaranarayanan SK, Kurnikova MG, Potoff J, Kornberg RD, Levitt M, Fain B. Illarionov A, et al. Among authors: kamath g. J Am Chem Soc. 2023 Nov 1;145(43):23620-23629. doi: 10.1021/jacs.3c07628. Epub 2023 Oct 19. J Am Chem Soc. 2023. PMID: 37856313 Free PMC article.

2

Transferable potentials for phase equilibria. 8. United-atom description for thiols, sulfides, disulfides, and thiophene.

Lubna N, Kamath G, Potoff JJ, Rai N, Siepmann JI. Lubna N, et al. Among authors: kamath g. J Phys Chem B. 2005 Dec 22;109(50):24100-7. doi: 10.1021/jp0549125. J Phys Chem B. 2005. PMID: 16375402

3

Effect of partial charge parametrization on the fluid phase behavior of hydrogen sulfide.

Kamath G, Lubna N, Potoff JJ. Kamath G, et al. J Chem Phys. 2005 Sep 22;123(12):124505. doi: 10.1063/1.2049278. J Chem Phys. 2005. PMID: 16392496

4

Molecular modeling of phase behavior and microstructure of acetone-chloroform-methanol binary mixtures.

Kamath G, Georgiev G, Potoff JJ. Kamath G, et al. J Phys Chem B. 2005 Oct 20;109(41):19463-73. doi: 10.1021/jp0535238. J Phys Chem B. 2005. PMID: 16853515

5

All-atom force field for the prediction of vapor-liquid equilibria and interfacial properties of HFA134a.

Peguin RP, Kamath G, Potoff JJ, da Rocha SR. Peguin RP, et al. Among authors: kamath g. J Phys Chem B. 2009 Jan 8;113(1):178-87. doi: 10.1021/jp806213w. J Phys Chem B. 2009. PMID: 19086791

6

Extension of the transferable potentials for phase equilibria force field to dimethylmethyl phosphonate, sarin, and soman.

Sokkalingam N, Kamath G, Coscione M, Potoff JJ. Sokkalingam N, et al. Among authors: kamath g. J Phys Chem B. 2009 Jul 30;113(30):10292-7. doi: 10.1021/jp903110e. J Phys Chem B. 2009. PMID: 19719285

7

Development of an optimized intermolecular potential for sulfur dioxide.

Ketko MH, Kamath G, Potoff JJ. Ketko MH, et al. Among authors: kamath g. J Phys Chem B. 2011 May 5;115(17):4949-54. doi: 10.1021/jp2010524. Epub 2011 Apr 8. J Phys Chem B. 2011. PMID: 21476503

8

Monte Carlo predictions of phase equilibria and structure for dimethyl ether + sulfur dioxide and dimethyl ether + carbon dioxide.

Kamath G, Ketko M, Baker GA, Potoff JJ. Kamath G, et al. J Chem Phys. 2012 Jan 28;136(4):044514. doi: 10.1063/1.3677880. J Chem Phys. 2012. PMID: 22299898

9

Computational prediction of ionic liquid 1-octanol/water partition coefficients.

Kamath G, Bhatnagar N, Baker GA, Baker SN, Potoff JJ. Kamath G, et al. Phys Chem Chem Phys. 2012 Apr 7;14(13):4339-42. doi: 10.1039/c2cp40122c. Epub 2012 Feb 23. Phys Chem Chem Phys. 2012. PMID: 22358154

10

Direct calculation of 1-octanol-water partition coefficients from adaptive biasing force molecular dynamics simulations.

Bhatnagar N, Kamath G, Chelst I, Potoff JJ. Bhatnagar N, et al. Among authors: kamath g. J Chem Phys. 2012 Jul 7;137(1):014502. doi: 10.1063/1.4730040. J Chem Phys. 2012. PMID: 22779660

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