Bowskill David H, Sugden Isaac J, Konstantinopoulos Stefanos, Adjiman Claire S, Pantelides Constantinos C
Molecular Systems Engineering Group, Centre for Process Systems Engineering, Department of Chemical Engineering, and Institute for Molecular Science and Engineering, Imperial College London, South Kensington Campus, London SW7 2AZ, United Kingdom; email:
Annu Rev Chem Biomol Eng. 2021 Jun 7;12:593-623. doi: 10.1146/annurev-chembioeng-060718-030256. Epub 2021 Mar 26.
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.
预测给定有机分子可能形成的晶体结构是一个重要的理论问题，对制药和农用化学品行业等诸多领域而言具有重大意义。过去20年组织的一系列六次盲测表明，晶体结构预测（CSP）方法已取得显著进展，目前已发展到可以开始应用于具有实际意义的系统的阶段。本文综述了CSP通用方法的现状，将它们置于一个突出其异同的通用框架内。该综述讨论了构成当前研究主要重点的特定领域，这些研究旨在提高这些方法的可靠性并扩大其适用性，并对该技术在未来十年的发展提供了一些展望。
