Computational Biophysics and Bioinformatics

Y. Shao, M. McGowan, S. Wang, E. Alexov, and S. Zhao
Convergence of a diffuse interface Poisson-Boltzmann (pb) model to the sharp interface pb model: a unified regularization formulation
Applied Mathematics and Computation, 436, 127501, 2023
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S. Wang, Y. Shao, E. Alexov, and S. Zhao
A regularization approach for solving the super-Gaussian Poisson-Boltzmann model with heterogeneous dielectric functions
Journal of Computational Physics, 111340, 2022
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S. Wang, E. Alexov, and S. Zhao
On regularization of charge singularities in solving the Poisson-Boltzmann equation with a smooth solute-solvent boundary [J]
Mathematical Biosciences and Engineering, 18(2), 1370-1405, 2021
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C. Li, M. McGowan, E. Alexov, and S. Zhao
A Newton-like iterative method implemented in the DelPhi for solving the nonlinear Poisson-Boltzmann equation [J]
Mathematical Biosciences and Engineering, 17(6), 6259-6277, 2020
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A. Chakravorty, S. Panday, S. Pahari, S. Zhao, and E. Alexov
Capturing the Effects of Explicit Waters in Implicit Electrostatics Modeling: Qualitative Justification of Gaussian-Based Dielectric Models in DelPhi
Journal of chemical information and modeling, 60(4), 2229-2246, 2020
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S. Wang, A. Lee, E. Alexov, and S. Zhao
A regularization approach for solving Poisson’s equation with singular charge sources and diffuse interfaces
Applied Mathematics Letters, 102, 106144, 2020
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S. K. Panday, M. H. Shashikala, A. Chakravorty, S. Zhao, and E. Alexov
Reproducing ensemble averaged electrostatics with Super-Gaussian-based smooth dielectric function: application to electrostatic component of binding energy of protein complexes
Communications in Information and Systems, 19(4), 2019
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T. Hazra, S. A. Ullah, S. Wang, E. Alexov, and S. Zhao
A super-Gaussian Poisson--Boltzmann model for electrostatic free energy calculation: smooth dielectric distribution for protein cavities and in both water and vacuum states
Journal of mathematical biology, 79(2), 631-672, 2019
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A. Chakravorty, Z. Jia, L. Li, S. Zhao, and E. Alexov
Reproducing the ensemble average polar solvation energy of a protein from a single structure: gaussian-based smooth dielectric function for macromolecular modeling
Journal of chemical theory and computation, 14(2), 1020-1032, 2018
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Computational Biophysics and Bioinformatics

Professor Emil Alexov Group

Journal Articles by S. Zhao