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Olexandr Isayev - Publications

Affiliations: 
2009-2012 Chemistry Case Western Reserve University, Cleveland Heights, OH, United States 
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39 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Gao X, Ramezanghorbani F, Isayev O, Smith JS, Roitberg AE. TorchANI: A Free and Open Source PyTorch Based Deep Learning Implementation of the ANI Neural Network Potentials. Journal of Chemical Information and Modeling. PMID 32568524 DOI: 10.1021/Acs.Jcim.0C00451  0.317
2020 Devereux C, Smith JS, Davis KK, Barros K, Zubatyuk R, Isayev O, Roitberg AE. Extending the applicability of the ANI deep learning molecular potential to Sulfur and Halogens. Journal of Chemical Theory and Computation. PMID 32543858 DOI: 10.1021/Acs.Jctc.0C00121  0.365
2020 Smith JS, Zubatyuk R, Nebgen B, Lubbers N, Barros K, Roitberg AE, Isayev O, Tretiak S. The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules. Scientific Data. 7: 134. PMID 32358545 DOI: 10.1038/S41597-020-0473-Z  0.366
2020 Muratov EN, Bajorath J, Sheridan RP, Tetko IV, Filimonov D, Poroikov V, Oprea TI, Baskin II, Varnek A, Roitberg A, Isayev O, Curtalolo S, Fourches D, Cohen Y, Aspuru-Guzik A, et al. QSAR without borders. Chemical Society Reviews. PMID 32356548 DOI: 10.1039/D0Cs00098A  0.315
2019 Tsendra O, Boese AD, Isayev O, Gorb L, Scott AM, Hill FC, Ilchenko MM, Lobanov V, Leszczynska D, Leszczynski J. Adsorption of nitrogen-containing compounds on hydroxylated α-quartz surfaces. Rsc Advances. 9: 36066-36074. PMID 35540615 DOI: 10.1039/c9ra07130j  0.33
2019 Zubatyuk R, Smith JS, Leszczynski J, Isayev O. Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network. Science Advances. 5: eaav6490. PMID 31448325 DOI: 10.1126/Sciadv.Aav6490  0.489
2019 Smith JS, Nebgen BT, Zubatyuk R, Lubbers N, Devereux C, Barros K, Tretiak S, Isayev O, Roitberg AE. Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning. Nature Communications. 10: 2903. PMID 31263102 DOI: 10.1038/S41467-019-10827-4  0.355
2019 Tsendra O, Boese AD, Isayev O, Gorb L, Scott AM, Hill FC, Ilchenko MM, Lobanov V, Leszczynska D, Leszczynski J. Adsorption of nitrogen-containing compounds on hydroxylated α-quartz surfaces Rsc Advances. 9: 36066-36074. DOI: 10.1039/C9Ra07130J  0.421
2018 Nebgen B, Lubbers N, Smith JS, Sifain AE, Lokhov A, Isayev O, Roitberg AE, Barros K, Tretiak S. Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks. Journal of Chemical Theory and Computation. PMID 30064217 DOI: 10.1021/Acs.Jctc.8B00524  0.381
2018 Popova M, Isayev O, Tropsha A. Deep reinforcement learning for de novo drug design. Science Advances. 4: eaap7885. PMID 30050984 DOI: 10.1126/Sciadv.Aap7885  0.365
2018 Sifain AE, Lubbers N, Nebgen BT, Smith JS, Lokhov AY, Isayev O, Roitberg AE, Barros K, Tretiak S. Discovering a Transferable Charge Assignment Model Using Machine Learning. The Journal of Physical Chemistry Letters. PMID 30039707 DOI: 10.1021/Acs.Jpclett.8B01939  0.338
2018 Davies DW, Butler KT, Isayev O, Walsh A. Materials discovery by chemical analogy: role of oxidation states in structure prediction. Faraday Discussions. PMID 30027179 DOI: 10.1039/C8Fd00032H  0.349
2018 Smith JS, Nebgen B, Lubbers N, Isayev O, Roitberg AE. Less is more: Sampling chemical space with active learning. The Journal of Chemical Physics. 148: 241733. PMID 29960353 DOI: 10.1063/1.5023802  0.342
2018 Gossett E, Toher C, Oses C, Isayev O, Legrain F, Rose F, Zurek E, Carrete J, Mingo N, Tropsha A, Curtarolo S. AFLOW-ML: A RESTful API for machine-learning predictions of materials properties Computational Materials Science. 152: 134-145. DOI: 10.1016/J.Commatsci.2018.03.075  0.333
2017 Smith JS, Isayev O, Roitberg AE. ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules. Scientific Data. 4: 170193. PMID 29257127 DOI: 10.1038/Sdata.2017.193  0.373
2017 Isayev O, Oses C, Toher C, Gossett E, Curtarolo S, Tropsha A. Universal fragment descriptors for predicting properties of inorganic crystals. Nature Communications. 8: 15679. PMID 28580961 DOI: 10.1038/Ncomms15679  0.341
2017 Smith JS, Isayev O, Roitberg AE. ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost. Chemical Science. 8: 3192-3203. PMID 28507695 DOI: 10.1039/C6Sc05720A  0.365
2016 Capuzzi SJ, Politi R, Isayev O, Farag S, Tropsha A. QSAR Modeling of Tox21 Challenge Stress Response and Nuclear Receptor Signaling Toxicity Assays Frontiers in Environmental Science. 4. DOI: 10.3389/Fenvs.2016.00003  0.308
2015 Sviatenko LK, Isayev O, Gorb L, Hill FC, Leszczynska D, Leszczynski J. Are the reduction and oxidation properties of nitrocompounds dissolved in water different from those produced when adsorbed on a silica surface? A DFT M05-2X computational study. Journal of Computational Chemistry. 36: 1029-35. PMID 25736204 DOI: 10.1002/Jcc.23878  0.465
2015 Warner CM, Isayev O, Poda AR, Cuddy MF, Hodo WD, Lee S, Perkins EJ. Computational modeling of bacteriophage self-assembly during formation of hierarchical structures Mrs Proceedings. 1722. DOI: 10.1557/Opl.2015.428  0.333
2012 Isayev O, Crespo-Hernández CE, Gorb L, Hill FC, Leszczynski J. In silico structure-function analysis of E. cloacae nitroreductase. Proteins. 80: 2728-41. PMID 22865652 DOI: 10.1002/Prot.24157  0.627
2012 Campbell PE, Isayev O, Ali SA, Roth WW, Huang MB, Powell MD, Leszczynski J, Bond VC. Validation of a novel secretion modification region (SMR) of HIV-1 Nef using cohort sequence analysis and molecular modeling. Journal of Molecular Modeling. 18: 4603-13. PMID 22643973 DOI: 10.1007/S00894-012-1452-X  0.396
2012 Ford-Green J, Isayev O, Gorb L, Perkins EJ, Leszczynski J. Evaluation of natural and nitramine binding energies to 3-D models of the S1S2 domains in the N-methyl-D-aspartate receptor. Journal of Molecular Modeling. 18: 1273-84. PMID 21735122 DOI: 10.1007/S00894-011-1152-Y  0.4
2012 Furmanchuk A, Isayev O, Dinadayalane TC, Leszczynska D, Leszczynski J. Mechanical properties of silicon nanowires Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 817-828. DOI: 10.1002/Wcms.1108  0.421
2011 Sviatenko L, Isayev O, Gorb L, Hill F, Leszczynski J. Toward robust computational electrochemical predicting the environmental fate of organic pollutants. Journal of Computational Chemistry. 32: 2195-203. PMID 21541957 DOI: 10.1002/Jcc.21803  0.49
2011 Ghosh D, Isayev O, Slipchenko LV, Krylov AI. Effect of solvation on the vertical ionization energy of thymine: from microhydration to bulk. The Journal of Physical Chemistry. A. 115: 6028-38. PMID 21500795 DOI: 10.1021/Jp110438C  0.352
2011 Furmanchuk A, Isayev O, Gorb L, Shishkin OV, Hovorun DM, Leszczynski J. Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydration. Physical Chemistry Chemical Physics : Pccp. 13: 4311-7. PMID 21253641 DOI: 10.1039/C0Cp02177F  0.454
2011 Furmanchuk A, Isayev O, Dinadayalane TC, Leszczynski J. Car–Parrinello Molecular Dynamics Simulations of Tensile Tests on Si⟨001⟩ Nanowires The Journal of Physical Chemistry C. 115: 12283-12292. DOI: 10.1021/Jp201948G  0.426
2011 Kasyan LI, Prid'ma SA, Palchikov VA, Karat LD, Turov AV, Isayev O. Reaction of bicyclo[2.2.1]hept-5-ene-endo-2-ylmethylamine and nitrophenyl glycidyl ethers Journal of Physical Organic Chemistry. 24: 705-713. DOI: 10.1002/Poc.1815  0.304
2010 Uchimiya M, Gorb L, Isayev O, Qasim MM, Leszczynski J. One-electron standard reduction potentials of nitroaromatic and cyclic nitramine explosives. Environmental Pollution (Barking, Essex : 1987). 158: 3048-53. PMID 20656388 DOI: 10.1016/J.Envpol.2010.06.033  0.312
2010 Furmanchuk A, Shishkin OV, Isayev O, Gorb L, Leszczynski J. New insight on structural properties of hydrated nucleic acid bases from ab initio molecular dynamics. Physical Chemistry Chemical Physics : Pccp. 12: 9945-54. PMID 20532343 DOI: 10.1039/C002934C  0.487
2010 Furmanchuk A, Isayev O, Shishkin OV, Gorb L, Leszczynski J. Hydration of nucleic acid bases: a Car-Parrinello molecular dynamics approach. Physical Chemistry Chemical Physics : Pccp. 12: 3363-75. PMID 20352671 DOI: 10.1039/B923930H  0.452
2008 Isayev O, Gorb L, Qasim M, Leszczynski J. Ab initio molecular dynamics study on the initial chemical events in nitramines: thermal decomposition of CL-20. The Journal of Physical Chemistry. B. 112: 11005-13. PMID 18686996 DOI: 10.1021/Jp804765M  0.445
2008 Isayev O, Furmanchuk A, Gorb L, Leszczynski J. Efficient and accurate ab initio prediction of thermodynamic parameters for intermolecular complexes Chemical Physics Letters. 451: 147-152. DOI: 10.1016/J.Cplett.2007.11.079  0.462
2007 Isayev O, Gorb L, Zilberberg I, Leszczynski J. Electronic structure and bonding of {Fe(PhNO2)}6 complexes: a density functional theory study. The Journal of Physical Chemistry. A. 111: 3571-6. PMID 17441694 DOI: 10.1021/Jp0668798  0.424
2007 Isayev O, Furmanchuk A, Shishkin OV, Gorb L, Leszczynski J. Are isolated nucleic acid bases really planar? A Car-Parrinello molecular dynamics study. The Journal of Physical Chemistry. B. 111: 3476-80. PMID 17388492 DOI: 10.1021/Jp070857J  0.452
2007 Isayev O, Gorb L, Leszczynski J. Theoretical calculations: can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately? Journal of Computational Chemistry. 28: 1598-1609. PMID 17340602 DOI: 10.1002/Jcc.20696  0.491
2006 Isayev O, Rasulev B, Gorb L, Leszczynski J. Structure-toxicity relationships of nitroaromatic compounds. Molecular Diversity. 10: 233-45. PMID 16710810 DOI: 10.1007/S11030-005-9002-4  0.622
2004 Zilberberg I, Ilchenko M, Isayev O, Gorb L, Leszczynski J. Modeling the Gas-Phase Reduction of Nitrobenzene to Nitrosobenzene by Iron Monoxide:  A Density Functional Theory Study The Journal of Physical Chemistry A. 108: 4878-4886. DOI: 10.1021/Jp037351V  0.428
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