MdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics.

ABSTRACT: Recent advancements in protein structure determination are revolutionizing our understanding of proteins. Still, a significant gap remains in the availability of comprehensive datasets that focus on the dynamics of proteins, which are crucial for understanding protein function, folding, and interactions. To address this critical gap, we introduce mdCATH, a dataset generated through an extensive set of all-atom molecular dynamics simulations of a diverse and representative collection of protein domains. This dataset comprises all-atom systems for 5,398 domains, modeled with a state-of-the-art classical force field, and simulated in five replicates each at five temperatures from 320 K to 450 K. The mdCATH dataset records coordinates and forces every 1 ns, for over 62 ms of accumulated simula

SUBMITTER: Mirarchi A 

PROVIDER: S-EPMC11604666 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature