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Items: 34

1.

Text mining facilitates materials discovery.

Isayev O.

Nature. 2019 Jul;571(7763):42-43. doi: 10.1038/d41586-019-01978-x. No abstract available.

PMID:
31270488
2.

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning.

Smith JS, Nebgen BT, Zubatyuk R, Lubbers N, Devereux C, Barros K, Tretiak S, Isayev O, Roitberg AE.

Nat Commun. 2019 Jul 1;10(1):2903. doi: 10.1038/s41467-019-10827-4.

3.

In Vivo Immunological Effects of CD73 Deficiency.

Adam T, Mathes A, Isayev O, Philippov PP, Werner J, Karakhanova S, Bazhin AV.

Cell Physiol Biochem. 2019;52(5):1192-1202. doi: 10.33594/000000081.

4.

Inter-Modular Linkers play a crucial role in governing the biosynthesis of non-ribosomal peptides.

Farag S, Bleich RM, Shank EA, Isayev O, Bowers AA, Tropsha A.

Bioinformatics. 2019 Feb 20. pii: btz127. doi: 10.1093/bioinformatics/btz127. [Epub ahead of print]

PMID:
30785185
5.

Transforming Computational Drug Discovery with Machine Learning and AI.

Smith JS, Roitberg AE, Isayev O.

ACS Med Chem Lett. 2018 Oct 8;9(11):1065-1069. doi: 10.1021/acsmedchemlett.8b00437. eCollection 2018 Nov 8.

PMID:
30429945
6.

Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks.

Nebgen B, Lubbers N, Smith JS, Sifain AE, Lokhov A, Isayev O, Roitberg AE, Barros K, Tretiak S.

J Chem Theory Comput. 2018 Sep 11;14(9):4687-4698. doi: 10.1021/acs.jctc.8b00524. Epub 2018 Aug 17.

PMID:
30064217
7.

Deep reinforcement learning for de novo drug design.

Popova M, Isayev O, Tropsha A.

Sci Adv. 2018 Jul 25;4(7):eaap7885. doi: 10.1126/sciadv.aap7885. eCollection 2018 Jul.

8.

Machine learning for molecular and materials science.

Butler KT, Davies DW, Cartwright H, Isayev O, Walsh A.

Nature. 2018 Jul;559(7715):547-555. doi: 10.1038/s41586-018-0337-2. Epub 2018 Jul 25. Review.

9.

Discovering a Transferable Charge Assignment Model Using Machine Learning.

Sifain AE, Lubbers N, Nebgen BT, Smith JS, Lokhov AY, Isayev O, Roitberg AE, Barros K, Tretiak S.

J Phys Chem Lett. 2018 Aug 16;9(16):4495-4501. doi: 10.1021/acs.jpclett.8b01939. Epub 2018 Jul 27.

PMID:
30039707
10.

Materials discovery by chemical analogy: role of oxidation states in structure prediction.

Davies DW, Butler KT, Isayev O, Walsh A.

Faraday Discuss. 2018 Oct 26;211(0):553-568. doi: 10.1039/c8fd00032h.

11.

Less is more: Sampling chemical space with active learning.

Smith JS, Nebgen B, Lubbers N, Isayev O, Roitberg AE.

J Chem Phys. 2018 Jun 28;148(24):241733. doi: 10.1063/1.5023802.

PMID:
29960353
12.

Diffusion of energetic compounds through biological membrane: Application of classical MD and COSMOmic approximations.

Golius A, Gorb L, Isayev O, Leszczynski J.

J Biomol Struct Dyn. 2019 Jan;37(1):247-255. doi: 10.1080/07391102.2018.1424037. Epub 2018 Jan 19.

PMID:
29301457
13.

ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules.

Smith JS, Isayev O, Roitberg AE.

Sci Data. 2017 Dec 19;4:170193. doi: 10.1038/sdata.2017.193.

14.

MiRNAs are Unlikely to be Involved in Retinoid Receptor Gene Regulation in Pancreatic Cancer Cells.

Yin S, Bleul T, Zhu Y, Isayev O, Werner J, Bazhin AV.

Cell Physiol Biochem. 2017;44(2):644-656. doi: 10.1159/000485276. Epub 2017 Nov 24.

15.

Universal fragment descriptors for predicting properties of inorganic crystals.

Isayev O, Oses C, Toher C, Gossett E, Curtarolo S, Tropsha A.

Nat Commun. 2017 Jun 5;8:15679. doi: 10.1038/ncomms15679.

16.

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost.

Smith JS, Isayev O, Roitberg AE.

Chem Sci. 2017 Apr 1;8(4):3192-3203. doi: 10.1039/c6sc05720a. Epub 2017 Feb 8.

17.

Atlas Regeneration, Inc.

Makarev E, Isayev O, Atala A.

Regen Med. 2016 Mar;11(2):141-3. doi: 10.2217/rme.15.87. Epub 2016 Feb 29.

18.

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.

Sviatenko LK, Isayev O, Gorb L, Hill FC, Leszczynska D, Leszczynski J.

J Comput Chem. 2015 May 30;36(14):1029-35. doi: 10.1002/jcc.23878. Epub 2015 Mar 3.

PMID:
25736204
19.

Inhibition of glucose turnover by 3-bromopyruvate counteracts pancreatic cancer stem cell features and sensitizes cells to gemcitabine.

Isayev O, Rausch V, Bauer N, Liu L, Fan P, Zhang Y, Gladkich J, Nwaeburu CC, Mattern J, Mollenhauer M, Rückert F, Zach S, Haberkorn U, Gross W, Schönsiegel F, Bazhin AV, Herr I.

Oncotarget. 2014 Jul 15;5(13):5177-89.

20.

Sulforaphane counteracts aggressiveness of pancreatic cancer driven by dysregulated Cx43-mediated gap junctional intercellular communication.

Forster T, Rausch V, Zhang Y, Isayev O, Heilmann K, Schoensiegel F, Liu L, Nessling M, Richter K, Labsch S, Nwaeburu CC, Mattern J, Gladkich J, Giese N, Werner J, Schemmer P, Gross W, Gebhard MM, Gerhauser C, Schaefer M, Herr I.

Oncotarget. 2014 Mar 30;5(6):1621-34.

21.

In silico structure-function analysis of E. cloacae nitroreductase.

Isayev O, Crespo-Hernández CE, Gorb L, Hill FC, Leszczynski J.

Proteins. 2012 Dec;80(12):2728-41. doi: 10.1002/prot.24157. Epub 2012 Sep 15.

PMID:
22865652
22.

Validation of a novel secretion modification region (SMR) of HIV-1 Nef using cohort sequence analysis and molecular modeling.

Campbell PE, Isayev O, Ali SA, Roth WW, Huang MB, Powell MD, Leszczynski J, Bond VC.

J Mol Model. 2012 Oct;18(10):4603-13. doi: 10.1007/s00894-012-1452-x. Epub 2012 May 30.

23.

Evaluation of natural and nitramine binding energies to 3-D models of the S1S2 domains in the N-methyl-D-aspartate receptor.

Ford-Green J, Isayev O, Gorb L, Perkins EJ, Leszczynski J.

J Mol Model. 2012 Apr;18(4):1273-84. doi: 10.1007/s00894-011-1152-y. Epub 2011 Jul 7.

PMID:
21735122
24.

Toward robust computational electrochemical predicting the environmental fate of organic pollutants.

Sviatenko L, Isayev O, Gorb L, Hill F, Leszczynski J.

J Comput Chem. 2011 Jul 30;32(10):2195-203. doi: 10.1002/jcc.21803. Epub 2011 May 3.

PMID:
21541957
25.

Effect of solvation on the vertical ionization energy of thymine: from microhydration to bulk.

Ghosh D, Isayev O, Slipchenko LV, Krylov AI.

J Phys Chem A. 2011 Jun 16;115(23):6028-38. doi: 10.1021/jp110438c. Epub 2011 Apr 18.

26.

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.

Phys Chem Chem Phys. 2011 Mar 14;13(10):4311-7. doi: 10.1039/c0cp02177f. Epub 2011 Jan 21.

PMID:
21253641
27.

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

Uchimiya M, Gorb L, Isayev O, Qasim MM, Leszczynski J.

Environ Pollut. 2010 Oct;158(10):3048-53. doi: 10.1016/j.envpol.2010.06.033. Epub 2010 Jul 24.

PMID:
20656388
28.

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.

Phys Chem Chem Phys. 2010 Sep 7;12(33):9945-54. doi: 10.1039/c002934c. Epub 2010 Jun 8.

PMID:
20532343
29.

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

Furmanchuk A, Isayev O, Shishkin OV, Gorb L, Leszczynski J.

Phys Chem Chem Phys. 2010 Apr 14;12(14):3363-75.

PMID:
20352671
30.

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.

J Phys Chem B. 2008 Sep 4;112(35):11005-13. doi: 10.1021/jp804765m. Epub 2008 Aug 8.

PMID:
18686996
31.

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

Isayev O, Gorb L, Zilberberg I, Leszczynski J.

J Phys Chem A. 2007 May 10;111(18):3571-6. Epub 2007 Apr 19.

PMID:
17441694
32.

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

Isayev O, Furmanchuk A, Shishkin OV, Gorb L, Leszczynski J.

J Phys Chem B. 2007 Apr 5;111(13):3476-80. Epub 2007 Mar 10.

PMID:
17388492
33.

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

Isayev O, Gorb L, Leszczynski J.

J Comput Chem. 2007 Jul 15;28(9):1598-1609. doi: 10.1002/jcc.20696.

PMID:
17340602
34.

Structure-toxicity relationships of nitroaromatic compounds.

Isayev O, Rasulev B, Gorb L, Leszczynski J.

Mol Divers. 2006 May;10(2):233-45. Epub 2006 May 19.

PMID:
16710810

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