Molecular Dynamics Simulations and Diversity Selection by Extended Continuous Similarity Indices.

ABSTRACT: Molecular dynamics (MD) is a core methodology of molecular modeling and computational design for the study of the dynamics and temporal evolution of molecular systems. MD simulations have particularly benefited from the rapid increase of computational power that has characterized the past decades of computational chemical research, being the first method to be successfully migrated to the GPU infrastructure. While new-generation MD software is capable of delivering simulations on an ever-increasing scale, relatively less effort is invested in developing postprocessing methods that can keep up with the quickly expanding volumes of data that are being generated. Here, we introduce a new idea for sampling frames from large MD trajectories, based on the recently introduced framework of extende

SUBMITTER: Racz A 

PROVIDER: S-EPMC9326969 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature