Abstract The Adaptive Poisson–Boltzmann Solver (APBS) software was developed to solve
the equations of continuum electrostatics for large biomolecular assemblages that have …

Abstract The Poisson–Boltzmann equation (PBE) is an established model for the
electrostatic analysis of biomolecules. The development of advanced computational …

This paper presents a differential geometry based model for the analysis and computation of
the equilibrium property of solvation. Differential geometry theory of surfaces is utilized to …

The electron diffraction structure of nicotinic acetylcholine receptor (nAChR) from Torpedo
marmorata and the X-ray crystallographic structure of acetylcholine binding protein (AChBP) …

A computational framework is presented for the continuum modeling of cellular biomolecular
diffusion influenced by electrostatic driving forces. This framework is developed from a …

Solvation is an elementary process in nature and is of paramount importance to more
sophisticated chemical, biological and biomolecular processes. The understanding of …

The reaction mechanism of acetylcholine hydrolysis by acetylcholinesterase, including both
acylation and deacylation stages from the enzyme-substrate (ES) to the enzyme-product …

We describe a combination of algorithms for high-fidelity geometric modeling and mesh
generation. Although our methods and implementations are application-neutral, our primary …

Nucleotides comprise small molecules that perform critical signaling roles in biological
systems. Adenosine-based nucleotides, including adenosine tri-, di-, and mono-phosphate …

Acetylcholinesterase (AChE; EC 3.1. 1.7) is a primary target of many insecticides including
organophosphates (OP) and carbamates (CB). Because AChE is expressed in all …