Highlights•Currently, develo** a market-approved drug costs a staggering $2.6 billion.•In
silico methods have become an important strategy for narrowing down on promising lead …

Aqueous charge injection in forms of electrons, protons, lone pairs, ions, and molecular
dipoles by solvation is ubiquitously important to our health and life. Pursuing fine-resolution …

The expulsion of water from surfaces upon molecular recognition and nonspecific
association makes a major contribution to the free energy changes of these processes. In …

In this study, we use molecular dynamics simulation to explore the structures of anionic and
cationic polyelectrolytes in aqueous solutions. We first confirm the significantly stronger …

Disruption of the YAP-TEAD protein–protein interaction is an attractive therapeutic strategy
in oncology to suppress tumor progression and cancer metastasis. YAP binds to TEAD at a …

Abstract The Von Hippel-Lindau Tumor Suppressor gene product (pVHL) is an E3 ligase
substrate receptor that binds proline-hydroxylated HIF1-α, leading to its ubiquitin-dependent …

To compare ordered water positions from experiment with those from molecular dynamics
(MD) simulations, a number of MD models of water structure in crystalline endoglucanase …

A number of computational tools available today compute the thermodynamic properties of
water at surfaces and in binding pockets by using inhomogeneous solvation theory (IST) to …

Grid Inhomogeneous Solvation Theory (GIST) maps out solvation thermodynamic properties
on a fine meshed grid and provides a statistical mechanical formalism for thermodynamic …

The SARS-CoV-2 main protease (Mpro) is of major interest as an antiviral drug target.
Structure-based virtual screening efforts, fueled by a growing list of apo and inhibitor-bound …