The pKa‐cooperative aims to provide a forum for experimental and theoretical researchers
interested in protein pKa values and protein electrostatics in general. The first round of the …

Many important protein functions are carried out through proton-coupled conformational
dynamics. Thus, the ability to accurately model protonation states dynamically has wide …

A novel energy model (VSGB 2.0) for high resolution protein structure modeling is
described, which features an optimized implicit solvent model as well as physics‐based …

An increasing number of studies using molecular dynamics (MD) simulations of unfolded
and intrinsically disordered proteins (IDPs) suggest that current force fields sample …

Constant pH molecular dynamics (MD) simulations sample protonation states on the fly
according to the conformational environment and user specified pH conditions; however, the …

Implicit solvent-based methods play an increasingly important role in molecular modeling of
biomolecular structure and dynamics. Recent methodological developments have mainly …

Determination of the three dimensional (3D) structure of a protein can provide important
details about its biological functions and mechanism of action. However, despite their …

Abstract Changes in intracellular pH regulate many cell behaviors, including proliferation,
migration, and transformation. However, our understanding of how physiological changes in …

Photosynthesis is regulated by a dynamic interplay between proteins, enzymes, pigments,
lipids, and cofactors that takes place on a large spatio-temporal scale. Molecular dynamics …

ABSTRACT pH is a ubiquitous regulator of biological activity, including protein‐folding,
protein‐protein interactions, and enzymatic activity. Existing constant pH molecular …