2 papers
q-bio.BM2025
MD-LLM-1: A Large Language Model for Molecular Dynamics
Mhd Hussein Murtada, Z. Faidon Brotzakis, Michele Vendruscolo
Molecular dynamics (MD) is a powerful approach for modelling molecular systems, but it remains computationally intensive on spatial and time scales of many macromolecular systems o…
physics.ed-ph2024
PLUMED Tutorials: a collaborative, community-driven learning ecosystem
Gareth A. Tribello, Massimiliano Bonomi, Giovanni Bussi +60
In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific p…