Realistic modeling of biomolecular systems requires an accurate treatment of electrostatics,
including electronic polarization. Due to recent advances in physical models, simulation …

Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

Metal ions play crucial roles in protein-and ligand-mediated interactions. They not only act
as catalysts to facilitate biological processes but are also important as protein structural …

Modeling metalloproteins often requires classical molecular dynamics (MD) simulations in
order to capture their relevant motions, which in turn necessitates reliable descriptions of the …

In this work, we compare the existing nonpolarizable force fields developed to study the
solid or solution phases of hybrid organic-inorganic halide perovskites with the AMOEBA …

The hydration free energies, structures, and dynamics of open-and closed-shell trivalent
lanthanide and actinide metal cations are studied using molecular dynamics simulations …

Kohn‐Sham density functional theory and plane wave basis set based ab initio molecular
dynamics (AIMD) simulation is a powerful tool for studying complex reactions in solutions …

Phosphate groups are essential components of nucleic acids and proteins, whose
interactions with solvent, metal ions, and ionic side chains help control folding and binding …

E. Coli AlkB catalyzes the direct dealkylation of various alkylated bases in damaged DNA.
The diffusion of molecular oxygen to the active site in AlkB is an essential step for the …

The local structure of Fe2+ in Fe2+–polygalacturonic acid (polyGalA) hydrogels has been
studied by coupling Extended X-ray Absorption Fine Structure (EXAFS) spectroscopy and …