Computational Chemistry (Theory and Modeling of Cooperativity in Chemical Systems) (Z01)

计算化学（化学系统协同性理论与建模）（Z01）

• 批准号: 159705709
• 金额: --
• 依托单位: Institut für Festkörpertheorie
• 依托单位国家: 德国
• 项目类别: Collaborative Research Centres
• 财政年份: 2010
• 资助国家: 德国
• 起止时间: 2009-12-31 至 2020-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/159705709?language=en
• 关键词: Computational; Chemistry; Theory; Modeling; Cooperativity

Identification, analysis, and quantification of synergistic effects are the main topics of this project. In close collaboration with experiment, we investigate questions related to cooperativity in several branches of chemistry. This includes studies on interactions in catalysis and reactivity, magnetic couplings in crystalline organic radicals, the influence of metal surfaces on reacting compounds, and interactions in and among biomolecules, such as protein-protein or protein-membrane interactions. An integral part of this theory project is the development of the necessary methods and analysis tools for investigations of cooperativity in chemistry, e.g. methods based on fragmentation and partitioning.

协同效应的识别、分析和量化是本项目的主要课题。在与实验的密切合作中，我们研究了化学的几个分支中与协作性有关的问题。这包括催化和反应中的相互作用，结晶有机自由基中的磁性耦合，金属表面对反应化合物的影响，以及生物分子内和生物分子之间的相互作用，如蛋白质-蛋白质或蛋白质-膜相互作用。这一理论项目的一个组成部分是开发必要的方法和分析工具来研究化学中的协作性，例如基于碎片化和分割法的方法。