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Scientific highlights


Cheminformatics with GPU Computing


Deep Learning for Drug Discovery

Cover Article: Are the reduction and oxidation properties of nitrocompounds dissolved in water different from those adsorbed on a silica surface? J. Comp. Chem., 2015, 36, 1029–1035.  [doi:10.1002/jcc.23878]

In silico structure-function analysis of E. cloacae nitroreductase. Proteins, 2012, 80, 2728-2741. [doi: 10.1002/prot.24157]

Cover Article: Hydration of nucleic acid bases from the first principles molecular dynamics simulations. Phys. Chem. Chem. Phys., 2010,12, 3363-3375.  [doi:10.1039/b923930h]

Review: Mechanical properties of silicon nanowires. WIREs Comput. Mol. Sci. 2012. [doi:10.1002/wcms.1108]
About me

I am assistant professor at the UNC School of Pharmacy, University of North Carolina at Chapel Hill. My research interests focus on making sense of chemical data with molecular modeling and machine learning.

Over the last decades, computational sciences have extended the range of phenomena that can be investigated within the frameworks of chemistry and biology. Complex systems such as proteins or nanocomposites are hampered by common problems and can be studied with similar techniques.

More specifically there are four focus areas of my work: (1) computer-aided design of novel materials, structure-property relationship (QSPR)  (2) structure and dynamics of biopolymers, and nano-bio interfaces, (3) explicit/implicit solvent effects, dynamics of water molecules, and (4) GPU computing and visualization.

Olexandr Isayev