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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. April 2002, Volume 1, Number 4, 173-184 |
The QM/MM Method. An Overview
Valentin Gogonea
Internet Electron. J. Mol. Des. 2002, 1, 173-184
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Abstract:
The paper presents an overview of the development of the
QM/MM method and its application to the study of enzyme
reactivity. Different approaches for the treatment of QM/MM
boundary (link-atom, LSCF, pseudoatoms) are review and
their strengths and weaknesses are discussed. The QM/MM
Hamiltonian is briefly presented, its terms are defined and
discussed, and the latest developments of the QM/MM
method are presented. Finally, many of the applications of
the QM/MM method over the last decade are briefly
reviewed and few of the most recent results are discussed
(e.g. opsin shift in bacteriorhodopsin, tunneling dynamics in
liver alcohol dehydrogenase). The QM/MM method proved
to be one of the most successful theoretical approach for
studying biomolecular systems, and its future development
will make it the most sophisticated computational tool for the
investigation of enzyme reactivity. In addition, the newly
developed linear scaling QM algorithms and the composite
Hamiltonian approach are among the latest developments that
promise to make the QM/MM method a very efficient and
versatile computational tool for biochemistry.
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