New Toolkit Makes Molecular Dynamics Simulations More Accessible!

PaCS-Toolkit—a recently developed software package that will make it straightforward for researchers to run parallel cascade selection molecular dynamics (PaCS-MD) simulations, report scientists at Tokyo Tech. This versatile software, coded with Python, helps with the setup, optimization, and running of PaCS-MD simulations in various computing environments. The Toolkit offers a substantial boost to research progress in drug development and molecular studies by delivering comprehensive insights into peptide folding...