Russian Chemical Reviews ( IF 7.7 ) Pub Date : 2021-08-02 , DOI: 10.1070/rcr5012 Ilya Yu. Titov 1, 2 , Viktor S. Stroylov 1, 2 , PolinaV. Rusina 1, 3 , Igor V. Svitanko 1, 2
The review aims to present a classification and applicability analysis of methods for preliminary molecular modelling for targeted organic, catalytic and biocatalytic synthesis. The following three main approaches are considered as a primary classification of the methods: modelling of the target – ligand coordination without structural information on both the target and the resulting complex; calculations based on experimentally obtained structural information about the target; and dynamic simulation of the target – ligand complex and the reaction mechanism with calculation of the free energy of the reaction. The review is meant for synthetic chemists to be used as a guide for building an algorithm for preliminary modelling and synthesis of structures with specified properties.
The bibliography includes 353 references.
中文翻译:
初步建模作为目标有机合成的第一阶段
该综述旨在对靶向有机、催化和生物催化合成的初步分子建模方法进行分类和适用性分析。以下三种主要方法被认为是这些方法的主要分类:目标建模 - 配体协调,没有关于目标和所得复合物的结构信息;基于实验获得的关于目标的结构信息的计算;目标-配体配合物和反应机理的动态模拟以及反应自由能的计算。该评论旨在供合成化学家用作构建算法的指南,用于初步建模和合成具有特定属性的结构。
参考书目包括 353 篇参考文献。