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ABSTRACT:
SUBMITTER: Mollaei P
PROVIDER: S-EPMC10688191 | biostudies-literature | 2023 Nov
REPOSITORIES: biostudies-literature
Mollaei Parisa P Barati Farimani Amir A
Journal of chemical theory and computation 20231106 22
Dynamics of individual amino acids play key roles in the overall properties of proteins. However, the knowledge of protein structural features at the residue level is limited due to the current resolutions of experimental and computational techniques. To address this issue, we designed a novel machine-learning (ML) framework that uses Molecular Dynamics (MD) trajectories to identify the major conformational states of individual amino acids, classify amino acids switching between two distinct mod ...[more]