Isayev O - Search Results

1

Hydration of nucleic acid bases: a Car-Parrinello molecular dynamics approach.

Furmanchuk A, Isayev O, Shishkin OV, Gorb L, Leszczynski J. Furmanchuk A, et al. Among authors: isayev o. Phys Chem Chem Phys. 2010 Apr 14;12(14):3363-75. doi: 10.1039/b923930h. Phys Chem Chem Phys. 2010. PMID: 20352671

2

Generative and reinforcement learning approaches for the automated de novo design of bioactive compounds.

Korshunova M, Huang N, Capuzzi S, Radchenko DS, Savych O, Moroz YS, Wells CI, Willson TM, Tropsha A, Isayev O. Korshunova M, et al. Among authors: isayev o. Commun Chem. 2022 Oct 18;5(1):129. doi: 10.1038/s42004-022-00733-0. Commun Chem. 2022. PMID: 36697952 Free PMC article.

3

Structure-toxicity relationships of nitroaromatic compounds.

Isayev O, Rasulev B, Gorb L, Leszczynski J. Isayev O, et al. Mol Divers. 2006 May;10(2):233-45. doi: 10.1007/s11030-005-9002-4. Epub 2006 May 19. Mol Divers. 2006. PMID: 16710810

4

Theoretical calculations: can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately?

Isayev O, Gorb L, Leszczynski J. Isayev O, et al. J Comput Chem. 2007 Jul 15;28(9):1598-1609. doi: 10.1002/jcc.20696. J Comput Chem. 2007. PMID: 17340602

5

Are isolated nucleic acid bases really planar? A Car-Parrinello molecular dynamics study.

Isayev O, Furmanchuk A, Shishkin OV, Gorb L, Leszczynski J. Isayev O, et al. J Phys Chem B. 2007 Apr 5;111(13):3476-80. doi: 10.1021/jp070857j. Epub 2007 Mar 10. J Phys Chem B. 2007. PMID: 17388492

6

Electronic structure and bonding of {Fe(PhNO2)}6 complexes: a density functional theory study.

Isayev O, Gorb L, Zilberberg I, Leszczynski J. Isayev O, et al. J Phys Chem A. 2007 May 10;111(18):3571-6. doi: 10.1021/jp0668798. Epub 2007 Apr 19. J Phys Chem A. 2007. PMID: 17441694

7

Ab initio molecular dynamics study on the initial chemical events in nitramines: thermal decomposition of CL-20.

Isayev O, Gorb L, Qasim M, Leszczynski J. Isayev O, et al. J Phys Chem B. 2008 Sep 4;112(35):11005-13. doi: 10.1021/jp804765m. Epub 2008 Aug 8. J Phys Chem B. 2008. PMID: 18686996

8

New insight on structural properties of hydrated nucleic acid bases from ab initio molecular dynamics.

Furmanchuk A, Shishkin OV, Isayev O, Gorb L, Leszczynski J. Furmanchuk A, et al. Among authors: isayev o. Phys Chem Chem Phys. 2010 Sep 7;12(33):9945-54. doi: 10.1039/c002934c. Epub 2010 Jun 8. Phys Chem Chem Phys. 2010. PMID: 20532343

9

One-electron standard reduction potentials of nitroaromatic and cyclic nitramine explosives.

Uchimiya M, Gorb L, Isayev O, Qasim MM, Leszczynski J. Uchimiya M, et al. Among authors: isayev o. Environ Pollut. 2010 Oct;158(10):3048-53. doi: 10.1016/j.envpol.2010.06.033. Epub 2010 Jul 24. Environ Pollut. 2010. PMID: 20656388

10

Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydration.

Furmanchuk A, Isayev O, Gorb L, Shishkin OV, Hovorun DM, Leszczynski J. Furmanchuk A, et al. Among authors: isayev o. Phys Chem Chem Phys. 2011 Mar 14;13(10):4311-7. doi: 10.1039/c0cp02177f. Epub 2011 Jan 21. Phys Chem Chem Phys. 2011. PMID: 21253641

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