Protocols for Multi-Scale Molecular Dynamics Simulations: A Comparative Study for Intrinsically Disordered Amyloid Beta in Amber & Gromacs on CPU & GPU
Pamela Smardz, Midhun Mohan Anila, Pawel Rogowski, Mai Suan Li, Bartosz Różycki, Paweł Krupa
This paper provides simulation protocols for studying intrinsically disordered proteins using Amber and Gromacs, with a focus on dynamic disulfide bonds in Aβ42.
International Journal of Molecular Sciences · Jun 18, 2024Peer-reviewedMolecular Biology