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Crystal Structure Prediction Methods for Organic Molecules: State of the Art
Annual Review of Chemical and Biomolecular Engineering ( IF 7.6 ) Pub Date : 2021-06-07 , DOI: 10.1146/annurev-chembioeng-060718-030256
David H Bowskill 1 , Isaac J Sugden 1 , Stefanos Konstantinopoulos 1 , Claire S Adjiman 1 , Constantinos C Pantelides 1
Affiliation  

The prediction of the crystal structures that a given organic molecule is likely to form is an important theoretical problem of significant interest for the pharmaceutical and agrochemical industries, among others. As evidenced by a series of six blind tests organized over the past 2 decades, methodologies for crystal structure prediction (CSP) have witnessed substantial progress and have now reached a stage of development where they can begin to be applied to systems of practical significance. This article reviews the state of the art in general-purpose methodologies for CSP, placing them within a common framework that highlights both their similarities and their differences. The review discusses specific areas that constitute the main focus of current research efforts toward improving the reliability and widening applicability of these methodologies, and offers some perspectives for the evolution of this technology over the next decade.

中文翻译:


有机分子的晶体结构预测方法:最新技术

对给定有机分子可能形成的晶体结构的预测是制药和农业化学工业等领域非常感兴趣的重要理论问题。正如过去 20 年组织的一系列六项盲测所证明的那样,晶体结构预测 (CSP) 方法已经取得了实质性进展,现在已经达到了可以开始应用于具有实际意义的系统的发展阶段。本文回顾了 CSP 通用方法的最新技术,将它们置于一个共同框架中,突出了它们的异同。

更新日期:2021-06-08
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