Search results
-
-
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...
-
-
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 ...