P Koehl - Current opinion in structural biology, 2006 - Elsevier
Electrostatics plays a major role in the stabilization and function of biomolecules; as such, it remains a major focus of theoretical and computational studies of macromolecules …
ZG Wang - Physical Review E—Statistical, Nonlinear, and Soft …, 2010 - APS
We address the issue of the self energy of the mobile ions in electrolyte solutions within a general Gaussian renormalized fluctuation theory using a field-theoretic approach. We …
Q Cai, MJ Hsieh, J Wang, R Luo - Journal of Chemical Theory and …, 2010 - ACS Publications
We implemented and optimized seven finite-difference solvers for the full nonlinear Poisson− Boltzmann equation in biomolecular applications, including four relaxation …
MD Altman, JP Bardhan, JK White… - Journal of computational …, 2009 - Wiley Online Library
We present a boundary‐element method (BEM) implementation for accurately solving problems in biomolecular electrostatics using the linearized Poisson–Boltzmann equation …
Within the field of soil science, soil chemistry encompasses the different chemical processes that take place, including mineral weathering, humification of organic plant residues, and …
C Bajaj, SC Chen, A Rand - SIAM Journal on Scientific Computing, 2011 - SIAM
In order to compute polarization energy of biomolecules, we describe a boundary element approach to solving the linearized Poisson–Boltzmann equation. Our approach combines …
X Liu, L Jiang, L Li, F Lu, F Liu - Heliyon, 2023 - cell.com
Abstract Coronavirus Disease 2019 (COVID-19), has already posed serious threats and impacts on the health of the population and the country's economy. Therefore, it is of great …
P Koehl, M Delarue - The Journal of chemical physics, 2010 - pubs.aip.org
The Poisson–Boltzmann (PB) formalism is among the most popular approaches to modeling the solvation of molecules. It assumes a continuum model for water, leading to a dielectric …
This review outlines the recent progress made in developing more accurate and efficient solutions to model electrostatics in systems comprised of bio-macromolecules and …