E
Emil Alexov
Researcher at Clemson University
Publications - 204
Citations - 9643
Emil Alexov is an academic researcher from Clemson University. The author has contributed to research in topics: Electrostatics & Dielectric. The author has an hindex of 49, co-authored 197 publications receiving 8394 citations. Previous affiliations of Emil Alexov include Columbia University & City College of New York.
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Rapid grid-based construction of the molecular surface and the use of induced surface charge to calculate reaction field energies: applications to the molecular systems and geometric objects.
Walter Rocchia,Sundaram Sridharan,Anthony Nicholls,Emil Alexov,Alessandro Chiabrera,Barry Honig +5 more
TL;DR: An efficient and accurate semianalytical method to map the molecular surface of a molecule onto a three‐dimensional lattice and a procedure that calculates induced surface charges from the FDPB solutions and then uses these charges in the calculation of reaction field energies.
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Combining Conformational Flexibility and Continuum Electrostatics for Calculating pKas in Proteins
TL;DR: Multiconformation continuum electrostatics titrations show coupling of conformational flexibility and changes in ionization state and results are found with crystal and solution structures, showing that the method's explicit conformational sampling reduces sensitivity to the initial structure.
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On the Dielectric "Constant" of Proteins: Smooth Dielectric Function for Macromolecular Modeling and Its Implementation in DelPhi.
TL;DR: An implementation of a Gaussian-based approach to deliver the dielectric constant distribution throughout the protein and surrounding water phase by utilizing the 3D structure of the corresponding macromolecule is reported.
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Incorporating protein conformational flexibility into the calculation of pH-dependent protein properties
Emil Alexov,Marilyn R. Gunner +1 more
TL;DR: Multiconformation pH titration gives better agreement with the experimental pKa's for triclinic hen egg lysozyme than conventional rigid protein calculations, making it sensitive to the composition of the local protein structure.
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Using Multiple Structure Alignments, Fast Model Building, and Energetic Analysis in Fold Recognition and Homology Modeling
Donald Petrey,Zhexin Xiang,Christopher L. Tang,Lei Xie,Marina Gimpelev,Therese Mitros,Cinque Soto,Sharon Goldsmith-Fischman,Andrew Kernytsky,Avner Schlessinger,Ingrid Y.Y. Koh,Emil Alexov,Barry Honig +12 more
TL;DR: This interactive model building procedure has several advantages and suggests important ways in which its and other methods can be improved, examples of which are provided.