APPLICATIONS OF QUANTUM-CLASSICAL AND QUANTUM STOCHASTIC MOLECULAR-DYNAMICS SIMULATIONS FOR PROTON-TRANSFER PROCESSES

被引:62
作者
BALA, P
LESYNG, B
MCCAMMON, JA
机构
[1] NICHOLAS COPERNICUS UNIV, INST PHYS, PL-87100 TORUN, POLAND
[2] UNIV WARSAW, DEPT BIOPHYS, PL-02089 WARSAW, POLAND
基金
美国国家科学基金会;
关键词
D O I
10.1016/0301-0104(93)E0415-R
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Quantum-classical and quantum-stochastic molecular dynamics models (QCMD/QSMD) are formulated and applied to describe proton transfer processes in three model systems - the proton bound ammonia-ammonia dimer in an external electrostatic field; malonaldehyde, which undergoes a quantum tautomeric rearrangement; and phospholipase A2, an enzyme which induces a water dissociation process in its active site followed by proton hopping to a histidine imidazole ring. The proton dynamics are described by the time-dependent Schrodinger equation. The dynamics of the classical atoms are described using classical molecular dynamics. Coupling between the quantum proton (s) and the classical atoms is accomplished via conventional or extended Hellmann-Feynman forces, as well as the time-dependence of the potential energy function in the Schrodinger equation. The interaction of the system with its environment is described by stochastic forces. Possible extensions of the models as well as future applications in molecular structure and dynamics analysis will be briefly discussed.
引用
收藏
页码:271 / 285
页数:15
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