New toolkit makes molecular dynamics simulations more accessible Molecular dynamics (MD) simulations have become a powerful tool in the ever-growing fields of molecular biology and drug development. While many MD simulation techniques exist, parallel cascade selection MD (PaCS-MD) is a particularly useful one when studying the folding (or "conformation" of proteins or the interactions between proteins and ligands.
https://phys.org/news/2024-04-....toolkit-molecular-dy