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Ilya A. Balabin
Researcher at Research Triangle Park
Publications - 21
Citations - 1804
Ilya A. Balabin is an academic researcher from Research Triangle Park. The author has contributed to research in topics: Electron transfer & Electron transport chain. The author has an hindex of 17, co-authored 21 publications receiving 1624 citations. Previous affiliations of Ilya A. Balabin include Duke University & Lockheed Martin Corporation.
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Dynamically controlled protein tunneling paths in photosynthetic reaction centers.
Ilya A. Balabin,José N. Onuchic +1 more
TL;DR: This work identifies a new mechanism of nuclear dynamics amplification that plays a central role when interference among the dominant tunneling pathway tubes is destructive and affects certain reaction rates in the photosynthesis reaction center and therefore may be critical for biological function.
Journal ArticleDOI
CERAPP: Collaborative Estrogen Receptor Activity Prediction Project
Kamel Mansouri,Ahmed Abdelaziz,Aleksandra Rybacka,Alessandra Roncaglioni,Alexander Tropsha,Alexandre Varnek,Alexey V. Zakharov,Andrew Worth,Ann M. Richard,Christopher M. Grulke,Daniela Trisciuzzi,Denis Fourches,Dragos Horvath,Emilio Benfenati,Eugene N. Muratov,Eva Bay Wedebye,Francesca Grisoni,Giuseppe Felice Mangiatordi,Giuseppina M. Incisivo,Huixiao Hong,Hui W. Ng,Igor V. Tetko,Ilya A. Balabin,Jayaram Kancherla,Jie Shen,Julien Burton,Marc C. Nicklaus,Matteo Cassotti,Nikolai Georgiev Nikolov,Orazio Nicolotti,Patrik L. Andersson,Qingda Zang,Regina Politi,Richard D. Beger,Roberto Todeschini,Ruili Huang,Sherif Farag,Sine Abildgaard Rosenberg,Svetoslav Slavov,Xin Hu,Richard S. Judson +40 more
TL;DR: This project demonstrated the possibility to screen large libraries of chemicals using a consensus of different in silico approaches and the efficacy of using predictive computational models trained on high-throughput screening data to evaluate thousands of chemicals for ER-related activity and prioritize them for further testing.
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The Nature of Aqueous Tunneling Pathways Between Electron-Transfer Proteins
TL;DR: This work describes three distinctive electronic coupling mechanisms that explain a range of otherwise puzzling biological ET kinetic data and provides a framework for including explicit water-mediated tunneling effects on ET kinetics.
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Protein dynamics and electron transfer: Electronic decoherence and non-Condon effects
TL;DR: The autocorrelation function of the donor-acceptor tunneling matrix element for six Ru-azurin derivatives is computed and it is shown that for azurin, the correlation function is remarkably insensitive to tunneling pathway structure.
Journal ArticleDOI
Steering electrons on moving pathways.
David N. Beratan,Spiros S. Skourtis,Ilya A. Balabin,Alexander Balaeff,Shahar Keinan,Ravindra Venkatramani,Dequan Xiao +6 more
TL;DR: Recent studies are described that address puzzling questions of how conformational distributions, excited-state polarization, and electronic and nuclear dynamical effects influence ET in macromolecules, including the tunneling, resonant transport, and hopping regimes.