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Role of Enzyme and Active Site Conformational Dynamics in the Catalysis by α-Amylase Explored with QM/MM Molecular Dynamics.
Rui P. P. Neves
Pedro Alexandrino Fernandes
Maria João Ramos
Published in:
J. Chem. Inf. Model. (2022)
Keyphrases
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molecular dynamics
protein folding
amino acids
molecular dynamics simulations
secondary structure
coarse grained
protein sequences
fine grained
protein structure
scientific data
high performance computing
dynamical systems
distributed computing
massively parallel