S
Shahar Keinan
Researcher at Research Triangle Park
Publications - 55
Citations - 9956
Shahar Keinan is an academic researcher from Research Triangle Park. The author has contributed to research in topics: Targeted drug delivery & Ruthenium. The author has an hindex of 24, co-authored 54 publications receiving 7414 citations. Previous affiliations of Shahar Keinan include Polaris Industries & University of North Carolina at Chapel Hill.
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Journal ArticleDOI
Revealing noncovalent interactions.
Erin R. Johnson,Shahar Keinan,Paula Mori-Sánchez,Julia Contreras-García,Aron J. Cohen,Weitao Yang +5 more
TL;DR: This work develops an approach to detect noncovalent interactions in real space, based on the electron density and its derivatives, which provides a rich representation of van der Waals interactions, hydrogen bonds, and steric repulsion in small molecules, molecular complexes, and solids.
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NCIPLOT: A Program for Plotting Noncovalent Interaction Regions
Julia Contreras-García,Erin R. Johnson,Shahar Keinan,Robin Chaudret,Jean-Philip Piquemal,David N. Beratan,Weitao Yang +6 more
TL;DR: The NCI computational algorithms and their implementation for the analysis and visualization of weak interactions, using both self-consistent fully quantum-mechanical, as well as promolecular, densities are described.
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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.
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PNA versus DNA: Effects of Structural Fluctuations on Electronic Structure and Hole-Transport Mechanisms
TL;DR: It is concluded that both thermal hopping and superexchange should contribute significantly to charge transfer even in short DNA/PNA fragments, and PNA is found to be more flexible than DNA, and this flexibility is predicted to produce larger rates of charge transfer.
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Nucleic Acid Charge Transfer: Black, White and Gray.
TL;DR: An emerging framework is described for understanding the diversity of charge transport mechanisms seen in nucleic acids through the influences of nucleobase geometry, electronic structure, solvent environment, and thermal conformational fluctuations.