Mixed quantum mechanical/molecular mechanical (QM/MM) study of the deacylation reaction in a penicillin binding protein (PBP) versus in a class C β-lactamase

Journal article

Benjamin F GHERMAN, Shalom D GOLDBERG, Virginia W CORNISH and Richard A FRIESNER

Journal of the American Chemical Society, Vol.126(24), pp.7652-7664

2004

Handle:

https://hdl.handle.net/20.500.12741/rep:7441

PMID: 15198613

Abstract

Fundamental and applied biological sciences. Psychology

Physical chemistry in biology

Biological and medical sciences

Mechanisms. Catalysis. Electron transfer. Models

Molecular biophysics

3 Record Views

Title: Mixed quantum mechanical/molecular mechanical (QM/MM) study of the deacylation reaction in a penicillin binding protein (PBP) versus in a class C β-lactamase
Creators: Benjamin F GHERMAN - Department of Chemistry and Center for Biomolecular Simulation, Columbia University, New York, New York 10027, United States
Shalom D GOLDBERG - Department of Chemistry and Center for Biomolecular Simulation, Columbia University, New York, New York 10027, United States
Virginia W CORNISH - Department of Chemistry and Center for Biomolecular Simulation, Columbia University, New York, New York 10027, United States
Richard A FRIESNER - Department of Chemistry and Center for Biomolecular Simulation, Columbia University, New York, New York 10027, United States
Academic Unit: Chemistry Department
Publisher: American Chemical Society
Publication Details: 2004
Identifiers: 99257874878801671; https://hdl.handle.net/20.500.12741/rep:7441; https://doi.org/10.1021/ja036879a
Language: English