This important study uses advanced computational methods to elucidate how environmental dielectric properties influence the interaction strengths of tyrosine and phenylalanine in biomolecular ...

The researchers performed molecular dynamics simulations based on classical mechanics equations to determine the motion of individual atoms in DNA. To simulate the desired experimental setup ...

Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...

We aim to understand how atomic details regulate structure, dynamics and function of biomolecules. We use mainly classical molecular dynamics (MD) simulations together with solid and solution state ...

More information: Shun Nanjo et al, SPACIER: on-demand polymer design with fully automated all-atom classical molecular dynamics integrated into machine learning pipelines, npj Computational ...