Combined quantum and molecular mechanics calculations on metalloproteins |
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Authors: | Ryde Ulf |
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Institution: | Department of Theoretical Chemistry, Lund University, Chemical Centre, PO Box 124 S-221 00, Lund, Sweden. Ulf.Ryde@teokem.lu.s |
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Abstract: | 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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