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Proteins|August 7, 2012
In silico structure-function analysis of E. cloacae nitroreductaseOlexandr Isayev, Carlos E Crespo-Hernández, Leonid Gorb, et al.Nature Communications|August 12, 2021
Teaching a neural network to attach and detach electrons from moleculesRoman Zubatyuk, Justin S Smith, Benjamin T Nebgen, et al.Journal of Molecular Modeling|July 8, 2011
Evaluation of natural and nitramine binding energies to 3-D models of the S1S2 domains in the N-methyl-D-aspartate receptorJason Ford-Green, Olexandr Isayev, Leonid Gorb, et al.Journal of Computational Chemistry|March 5, 2015
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 studyLiudmyla K Sviatenko, Olexandr Isayev, Leonid Gorb, et al.Journal of Chemical Theory and Computation|July 8, 2026
Electron Alchemy with Machine-Learned Interatomic Potentials: Case Studies of Local Charge in Bond Dissociation CurvesEricka Roy Miller, Vignesh Sathyaseelan, Dylan M Gilley, et al.JACS Au|October 31, 2025
Fast and Accurate Ring Strain Energy Predictions with Machine Learning and Application in Strain-Promoted ReactionsZhen Liu, Jessica Vinskus, Yue Fu, et al.Physical Chemistry Chemical Physics : PCCP|January 22, 2011
Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydrationAl'ona Furmanchuk, Olexandr Isayev, Leonid Gorb, et al.Bioinformatics (Oxford, England)|February 21, 2019
Inter-Modular Linkers play a crucial role in governing the biosynthesis of non-ribosomal peptidesSherif Farag, Rachel M Bleich, Elizabeth A Shank, et al.Dalton Transactions (Cambridge, England : 2003)|December 1, 2015
New Pd(II) hemichelates devoid of incipient bridging COPd interactionsChristophe Werlé, Dylan M Anstine, Lydia Karmazin, et al.Soft Matter|April 25, 2022
PEGDA hydrogel structure from semi-dilute concentrations: insights from experiments and molecular simulationsJomary Mercado-Montijo, Dylan M Anstine, Shalini J Rukmani, et al.Pageof 10