Wei Kai, Liu Lei, Li Xiaosong, Guo Qingxiang. Combined Quantum Mechanism and Molecular Mechanism Method[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 641-650. doi: 10.1088/1674-0068/18/5/641-650
Citation: Wei Kai, Liu Lei, Li Xiaosong, Guo Qingxiang. Combined Quantum Mechanism and Molecular Mechanism Method[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 641-650. doi: 10.1088/1674-0068/18/5/641-650

Combined Quantum Mechanism and Molecular Mechanism Method

doi: 10.1088/1674-0068/18/5/641-650
Funds:  Project supported by the National Natural Science Foundation of China (20332022, 20472079).
  • Received Date: 2005-02-23
  • Till now, theoretical research has focused on some chemical behaviors, structural properties of bio-macromolecules in solutions. When the molecular force field was used to treat solution systems, not considering the movement of electrons, in many force fields the chemical bonds between atoms must be confirmed to make sure that they can’t be destroyed or formed in modeling procedure. Using quantum chemical calculation based on B-O approximation to treat solution systems, because it can consume much more resources, this method can’t treat large systems, which restricts the application of quantum chemical calculations. Moreover the hybrid QM/MM method has been widely used in research of chemical reaction in condense phase and biologic macromolecules especially the mechanisms of enzyme catalysis reactions, which has developed rapidly and takes advantage of the accuracy of QM method and high efficiency of MM method. This article will describe a brief introduction of the principle and development history of QM/MM method and give some application introductions.
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Combined Quantum Mechanism and Molecular Mechanism Method

doi: 10.1088/1674-0068/18/5/641-650
Funds:  Project supported by the National Natural Science Foundation of China (20332022, 20472079).

Abstract: Till now, theoretical research has focused on some chemical behaviors, structural properties of bio-macromolecules in solutions. When the molecular force field was used to treat solution systems, not considering the movement of electrons, in many force fields the chemical bonds between atoms must be confirmed to make sure that they can’t be destroyed or formed in modeling procedure. Using quantum chemical calculation based on B-O approximation to treat solution systems, because it can consume much more resources, this method can’t treat large systems, which restricts the application of quantum chemical calculations. Moreover the hybrid QM/MM method has been widely used in research of chemical reaction in condense phase and biologic macromolecules especially the mechanisms of enzyme catalysis reactions, which has developed rapidly and takes advantage of the accuracy of QM method and high efficiency of MM method. This article will describe a brief introduction of the principle and development history of QM/MM method and give some application introductions.

Wei Kai, Liu Lei, Li Xiaosong, Guo Qingxiang. Combined Quantum Mechanism and Molecular Mechanism Method[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 641-650. doi: 10.1088/1674-0068/18/5/641-650
Citation: Wei Kai, Liu Lei, Li Xiaosong, Guo Qingxiang. Combined Quantum Mechanism and Molecular Mechanism Method[J]. Chinese Journal of Chemical Physics , 2005, 18(5): 641-650. doi: 10.1088/1674-0068/18/5/641-650

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