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 …

Natural proteins are composed of 20 proteinogenic amino acids and their post-translational
modifications (PTMs). However, due to the lack of a suitable nanopore sensor that can …

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 …

Despite the numerous advantages of aqueous Zn batteries, their practical application under
cryogenic conditions is hindered by the freezing of the electrolyte because the abundance of …

MCPB. py, a python based metal center parameter builder, has been developed to build
force fields for the simulation of metal complexes employing the bonded model approach. It …

Monovalent ions play significant roles in various biological and material systems. Recently,
four new water models (OPC3, OPC, TIP3P-FB, and TIP4P-FB), with significantly improved …

The target DNA specificity of the CRISPR-associated genome editor nuclease Cas9 is
determined by complementarity to a 20-nucleotide segment in its guide RNA. However …

Monovalent ions play fundamental roles in many biological processes in organisms.
Modeling these ions in molecular simulations continues to be a challenging problem. The 12 …

Bacteria encode myriad defences that target the genomes of infecting bacteriophage,
including restriction–modification and CRISPR–Cas systems. In response, one family of …