With both catalytic and genetic functions, ribonucleic acid (RNA) is perhaps the most
pluripotent chemical species in molecular biology, and its functions are intimately linked to …

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

We report progress in graphics processing unit (GPU)-accelerated molecular dynamics and
free energy methods in Amber18. Of particular interest is the development of alchemical free …

Divalent metal ions play important roles in biological and materials systems. Molecular
dynamics simulation is an efficient tool to investigate these systems at the microscopic level …

Abstract Mitochondrial RNA splicing 2 (Mrs2), a eukaryotic CorA ortholog, enables Mg2+ to
permeate the inner mitochondrial membrane and plays an important role in mitochondrial …

Magnesium ions play an essential role in many vital processes. To correctly describe their
interactions in molecular dynamics simulations, an accurate parametrization is crucial …

Thermodynamic and kinetic properties are of critical importance for the applicability of
computational models to biomolecules such as proteins. Here we present an extensive …

Metal cations are essential in many vital processes. In order to capture the role of different
cations in all-atom molecular dynamics simulations of biological processes, an accurate …

Commonly seen in rare-earth chemistry and materials science, highly charged metal ions
play key roles in many chemical processes. Computer simulations have become an …

Divalent metal ions are of fundamental importance to the function and folding of nucleic
acids. Divalent metal ion–nucleic acid interactions are complex in nature and include both …