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Functional dynamics of substrate recognition in tem beta-lactamase
Title
Functional dynamics of substrate recognition in tem beta-lactamase
Author
Jacobs, Donald J., Avery, Chris, Baker, Lonnie
Date Created
2022
Subjects--Topical
Machine learning, Molecular dynamics
Description
The beta-lactamase enzyme provides effective resistance to beta-lactam antibiotics due to substrate recognition controlled by point mutations. Recently, extended-spectrum and inhibitor-resistant mutants have become a global health problem. Here, t...
Statistical measures to quantify similarity between molecular dynamics simulation trajectories
Title
Statistical measures to quantify similarity between molecular dynamics simulation trajectories
Author
Jacobs, Donald J., Farmer, Jenny, Kanwal, Fareeha, Nikulsin, Nikita
Date Created
2017
Subjects--Topical
Molecular dynamics, Statistics
Description
Molecular dynamics simulation is commonly employed to explore protein dynamics. Despite the disparate timescales between functional mechanisms and molecular dynamics (MD) trajectories, functional differences are often inferred from differences in ...