Concepedia

Catalytic mechanism of C–F bond cleavage: insights from QM/MM analysis of fluoroacetate dehalogenase

Yanwei Li, Ruiming Zhang, Likai Du, Qingzhu Zhang, Wenxing Wang

Catalysis Science & Technology · 2015 · 86 citations · 29 references

DOI

Concepts

Abstract

The catalytic mechanisms of fluoroacetate dehalogenase (FAcD) toward substrates fluoroacetate and chloroacetate were studied by a combined quantum mechanics/molecular mechanics (QM/MM) method.

References

29

Comparison of simple potential functions for simulating liquid water

William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura et al. · The Journal of Chemical Physics · 1983 · 42.1K citations

, , +17

<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations

Bernard R. Brooks, Robert E. Bruccoleri, Barry D. Olafson et al. · Journal of Computational Chemistry · 1983 · 14.9K citations

, , +13

Electronic structure calculations on workstation computers: The program system turbomole

Reinhart Ahlrichs, Michael Bär, Marco Häser et al. · Chemical Physics Letters · 1989 · 8.5K citations

, , +9

DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package

William R. Smith, Timothy R. Forester · Journal of Molecular Graphics · 1996 · 2.2K citations

, , +6

Single-Molecule Enzymatic Dynamics

H. Peter Lu · 1998 · 1.5K citations

, , +17