Drug Target Review

European initiative aims to bring molecular dynamics into mainstream drug discovery

What if the vast amounts of data generated by molecular dynamics simulations could be routinely shared and reused? A new €10 ...
Nature

Multiscale mechanics and molecular dynamics simulations of the durability of fiber-reinforced polymer composites

Fiber-reinforced polymer (FRP) composites have gained widespread applications in many engineering fields, making it imperative to study long-term performance under service conditions. Due to their ...
Nature

GENESIS CGDYN: large-scale coarse-grained MD simulation with dynamic load balancing for heterogeneous biomolecular systems

Residue-level coarse-grained (CG) molecular dynamics (MD) simulation is widely used to investigate slow biological processes that involve multiple proteins, nucleic acids, and their complexes.
Phys.org

Molecular dynamics simulations use atomistic force field to capture RNA folding with high accuracy

Ribonucleic acid (RNA) is one of life's most versatile molecules, with roles going far beyond being a messenger of genetic code, as it is fundamentally involved in gene regulation, processing, and ...