Interfacing Q-chem and CHARMM to perform QM/MM reaction path calculations

Date

2007

Authors

Woodcock, H Lee
Hodoscek, Milan
Gilbert, Andrew
Gill, Peter
Schaefer, Henry F
Brooks, Bernard R

Journal Title

Journal ISSN

Volume Title

Publisher

John Wiley & Sons Inc

Abstract

A hybrid quantum mechanical/molecular mechanical (QM/MM) potential energy function with Hartree-Fock, density functional theory (DFT), and post-HF (RIMP2, MP2, CCSD) capability has been implemented in the CHARMM and Q-Chem software packages. In addition,

Description

Keywords

Keywords: CHARMM; Claisen rearrangement; Nudged elastic band methods; Polarizable Drude water model; Activation energy; Density functional theory; Enzymes; Molecular mechanics; Potential energy; Quantum theory; anion; chorismate mutase; sodium; water; article; cata CHARMM; Chorismate mutase; Q-Chem; QM/MM; Reaction path

Citation

Source

Journal of Computational Chemistry

Type

Journal article

Book Title

Entity type

Access Statement

License Rights

DOI

10.1002/jcc.20587

Restricted until

2037-12-31