Model core potentials in chemistry: Developments and applications in the 21st century

化学反应和生化反应依赖于价电子之间的相互作用。这一事实在元素周期表的列中得到了最令人信服的证明，其中化学上相关的原子族共享相同的价电子配置。在理论化学中，这一性质导致了赝势方法的出现，这些方法消除了化学上惰性的核心电子，减少了计算时间，并允许研究包含重原子的非常大的分子，包括金属原子和离子。 在我们的实验室中，我们开发了一种高级版本的赝势方法，称为模型核势(MCP)方法。MCP方法可以非常准确地预测小分子、中型有机金属络合物和具有生物化学重要性的体系中的性质和相互作用。该方法通过描述新分子在实验中被发现之前的性质，展示了它的预测能力。 我们将应用MCP方法研究三个重要领域的化学：(1)对细胞内微管形成的干扰；(2)重金属离子与有机分子的相互作用；(3)稀有气体原子的化学。第一个领域与癌症研究密切相关：更好地了解微管和配体之间的结合在设计替代药物时至关重要。第二个领域涉及能够提取重金属有毒离子的环境友好剂。在最后一个领域，我们将探索氡化学的未知领域，以确定可能发现哪些分子。 我们要研究的分子体系非常大。幸运的是，并不是这些系统的所有部分都是平等的：重要的化学作用只发生在其中的一小部分，而其余的仅仅形成了一个分子框架。使用混合计算机代码，我们将只详细处理重要交互作用的领域，并以近似的方式描述系统的其余部分：使用这种方法，我们将及时获得重要结果。

Chemical and biochemical reactions depend on the interactions between valence electrons. This fact is most convincingly demonstrated in the columns of the Periodic Table of the elements, where families of chemically related atoms share identical valence electron configurations. In theoretical chemistry, this property gave rise to pseudopotential methods that eliminate the chemically-inert core electrons, reduce computing time, and allow for the studies of very large molecules which contain heavy atoms, including metal atoms and ions. In our laboratory, we developed an advanced version of the pseudopotential method, known as the model core potential (MCP) method. The MCP method allows for very accurate predictions of properties and interactions in small molecules, medium-size organometallic complexes, and systems of biochemical importance. The method has demonstrated its predictive power by describing properties of new molecules before they were discovered experimentally. We will apply the MCP method to study the chemistry in three important areas: (1) interference with microtubule formation in cells; (2) interactions between heavy metal ions and organic molecules; (3) chemistry of rare gas atoms. The first area is closely related to cancer research: better understanding of the binding between microtubules and ligands is critical in design of alternative drugs. The second area involves the environmentally friendly agents that are capable of extracting toxic ions of heavy metals. In the last area we will explore the unknown territory of radon chemistry to determine which molecules may be discovered. The molecular systems we will study are very large. Fortunately, not all parts of these systems are equal: Important chemistry takes place only in a small part of them while the rest merely forms a molecular framework. Using a hybrid computer code we will treat in detail only the area of important interactions, with the rest of the system described in an approximate way: using this approach we will obtain vital results in a timely fashion.