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Combined quantum and molecular mechanics calculations on metalloproteins

✍ Scribed by Ulf Ryde

Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
281 KB
Volume
7
Category
Article
ISSN
1367-5931

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✦ Synopsis

The combination of quantum mechanics and molecular mechanics (QM/MM) methods is one of the most promising approaches to study the structure, function and properties of proteins. The number of QM/MM applications on metalloproteins is steadily increasing, especially studies with density functional methods on redox-active metal centres. Recent developments include new parameterised methods to treat covalent bonds between the quantum and classical systems, methods to obtain free energy from QM/MM results, and the combination of quantum chemistry and protein crystallography.

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