S. K. Panday, A. Chakravorty, S. Zhao, and E. Alexov. On delivering polar solvation free energy of proteins from energy minimized structures using a regularized super‐Gaussian Poisson–Boltzmann model. Journal of Computational Chemistry, Wiley, volume 46, issue 1, October 2024.

S. Zhao, I. E. Ijaodoro, M. McGowan, and E. Alexov. Calculation of electrostatic free energy for the nonlinear Poisson-Boltzmann model based on the dimensionless potential. Journal of Computational Physics, Elsevier BV, volume 497, pages 112634, January 2024.

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, volume 436, pages 127501, 2023.

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, pages 111340, 2022.

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, volume 18, issue 2, pages 1370-1405, 2021.

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, volume 17, issue 6, pages 6259-6277, 2020.

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, American Chemical Society, volume 60, issue 4, pages 2229-2246, 2020.

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, Pergamon, volume 102, pages 106144, 2020.

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, volume 19, issue 4, 2019.

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, Springer Berlin Heidelberg, volume 79, issue 2, pages 631-672, 2019.

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, American Chemical Society, volume 14, issue 2, pages 1020-1032, 2018.