Ilya A. Balabin

Biochemistry, Genetics and Molecular Biology · Life Sciences

17h-index2.1kcitations34works8.02yr avg
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Research Topics

Photosynthetic Processes and Mechanisms(13), Molecular Junctions and Nanostructures(12), Photochemistry and Electron Transfer Studies(10), Spectroscopy and Quantum Chemical Studies(8), Computational Drug Discovery Methods(6)

Publications34 total

FEP Augmentation as a Means to Solve Data Paucity Problems for Machine Learning in Chemical Biology
Journal of Chemical Information and Modeling·2024· 8 citedOpen Access
CERAPP: Collaborative Estrogen Receptor Activity Prediction Project
UNC Libraries·2020Open Access
CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity
Environmental Health Perspectives·2020· 199 citedOpen Access
In silico MS/MS spectra for identifying unknowns: a critical examination using CFM-ID algorithms and ENTACT mixture samples
Analytical and Bioanalytical Chemistry·2020· 54 citedOpen Access
Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns
Scientific Data·2019· 48 citedOpen Access
Exploring non-linear distance metrics in the structure–activity space: QSAR models for human estrogen receptor
Journal of Cheminformatics·2018· 10 citedOpen Access
Generalized kNN model
OSF Preprints (OSF Preprints)·2018
MOESM1 of Exploring non-linear distance metrics in the structureâ activity space: QSAR models for human estrogen receptor
Figshare·2018Open Access
CERAPP: Collaborative Estrogen Receptor Activity Prediction Project
Environmental Health Perspectives·2016· 361 citedOpen Access
Exploring biological electron transfer pathway dynamics with the <i>Pathways</i> Plugin for VMD
Journal of Computational Chemistry·2012· 93 citedOpen Access
ChemInform Abstract: Steering Electrons on Moving Pathways
ChemInform·2010
Coarse-grained modeling of allosteric regulation in protein receptors
Proceedings of the National Academy of Sciences·2009· 45 citedOpen Access
Steering Electrons on Moving Pathways
Accounts of Chemical Research·2009· 171 citedOpen Access
Persistence of Structure Over Fluctuations in Biological Electron-Transfer Reactions
Physical Review Letters·2008· 89 citedOpen Access
Electron Transfer: Chemical Roles of Water
Wiley Encyclopedia of Chemical Biology·2008· 3 cited
Heme–copper oxidases use tunneling pathways
Proceedings of the National Academy of Sciences·2008· 34 citedOpen Access
The Nature of Aqueous Tunneling Pathways Between Electron-Transfer Proteins
Science·2005· 252 citedOpen Access
Charge transfer through chemisorbed organic molecules – Neutralization of ionization processes at local sites in the molecule
Chemical Physics Letters·2005· 6 cited
Interprotein electron transfer through aqueous pathways
Bulletin of the American Physical Society·2005
How does thermal motion of atoms influence rates of bridge-mediated electron transfer reactions? 1. Dynamical modulation of the effective tunneling coupling.
Bulletin of the American Physical Society·2005
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Frequent Co-authors

David N. Beratan(13), José N. Onuchic(7), Richard Judson(5), Spiros S. Skourtis(5), Chris Grulke(4), Kamel Mansouri(3), Alessandra Roncaglioni(3), Alexander Tropsha(3), Alexandre Varnek(3), Alexey Zakharov(3), Ann M. Richard(3), Daniela Trisciuzzi(3), Denis Fourches(3), Dragos Horvath(3), Emilio Benfenati(3), Eugene Muratov(3), Eva Bay Wedebye(3), Francesca Grisoni(3), Giuseppe Felice Mangiatordi(3), Huixiao Hong(3)