【摘 要】
：
溶液体系中的一些化学行为、生物大分子的结构性能,已经成为很多理论研究的重点.在用分子力场来处理溶液体系的时候由于没有考虑电子的运动,所以在很多力场中,原子间的化学键
论文部分内容阅读
溶液体系中的一些化学行为、生物大分子的结构性能,已经成为很多理论研究的重点.在用分子力场来处理溶液体系的时候由于没有考虑电子的运动,所以在很多力场中,原子间的化学键必须确定,以确保在模拟过程中化学键不会破坏或生成.而如果用基于B-O近似的量化计算来处理溶液体系,由于计算过于耗时而不能处理太大的体系使得量化计算的方法受到了限制.于是产生了QM/MM的组合方法,并且在研究凝聚态中的化学反应和生物大分子尤其是酶催化反应的机理等方面有着广泛的应用,也取得了很大的进展.这一方法的优点是利用了量子力学的精确性,又利用了分子力学的高效性.对QM/MM组合理论及其发展历史进行简单的介绍,并对其应用作一些介绍.
其他文献
Co-55 (t1/2=17.53 h) was produced by 150 μA irradiation of a natural nickel target using 15 MeV protons. It was separated from the irradiated target material b
The linear variable separation approach is successfully extended to (1+ 1)-dimensional Korteweg-de Vries (KdV) type models related to Schrodinger system. Some s
A new monolithic Ni/CeO2-ZrO2/γ-Al2O3 catalyst for combined partial oxidation and CO2 reforming of methane was prepared. The result shows that the addition of
Phenylalkanes with carbon numbers between 16 and 19,characterized by the main carbon-18,have been identified in the mod-em sediments collected from gas hydrate
Steiner connected dominating set (SCDS) is a generalization of the famous connected dominating set problem,where only a specified set of required vertices has t
The electronic structures of QHS and DQHS were completely optimized and calculated by B3LYP density functional theory at the 6-31g* level.The relationship betwe
用INDO系列方法研究C80n(D2,Ih)的Jahn-Teller畸变,表明C80(D2)比C80(Ih)稳定,与实验一致;C80n(D2)未发生Jahn-Teller畸变, C80n(Ih)的部分离子发生明显的Jahn-Teller畸变,电
Safranine, a cationic dye, was removed from synthetic wastewater by ion flotation.Over 98% of safranine was removed from the solution in 10 min. A stoichiometri
The crystal of Sr6YbSc(BO3)6 has been grown by the top-seeded solution growth (TSSG) method from a Li6B4O9 flux.The spectroscopic characterizations of the cryst