混合动力Car-Parrinello/过渡金属配合物的分子力学建模:结构、动力学和反应性

L. Guidoni, P. Maurer, S. Piana, U. Rothlisberger
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引用次数: 11

摘要

化学活性过渡金属(TM)中心的理论建模是一项非常困难的任务。这些配合物中的金属-配体相互作用通常具有高度的方向性,而适当的分析相互作用势的混合可能远非微不足道。在有限温度下,系统可能在不同的键合状态之间动态切换,或表现出几个能量紧密的自旋态,这些自旋态都具有不同的配位数和几何形状,这使得情况变得更加困难。在本文中,我们借助混合量子力学/分子力学(QM/MM)分子动力学方法描述了含TM的复杂系统的结构、动力学和反应性质,其中TM中心用嵌入在经典力场描述中的广义梯度校正密度泛函理论来描述。从对映选择性TM催化剂到放射性药物和金属酶,许多具有代表性的例子说明了这种Car-Parrinello/分子力学结合方法的力量。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Hybrid Car-Parrinello/molecular mechanics modelling of transition metal complexes: Structure, dynamics and reactivity
The theoretical modelling of chemically active transition metal (TM) centres is a notoriously difficult task. The metal-ligand interactions in these complexes are often highly directional and the concoction of suitable analytic interaction potentials can be far from trivial. The situation is rendered even more difficult by the fact that at finite temperature, the system might switch dynamically between different bonding situations or exhibit several energetically close-lying spin states which are all characterized by different coordination numbers and geometries. In this article, we describe the structural, dynamical and reactive properties of complex TM-containing systems with the help of a mixed quantum mechanical/molecular mechanical (QM/MM) molecular dynamics approach, in which the TM centre is described with generalized gradient corrected density functional theory embedded in a classical force field description. The power of such a combined Car-Parrinello/molecular mechanics approach is illustrated with a number of representative examples ranging from enantioselective TM catalysts to radiopharmaceuticals and metalloenzymes.
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