有机分子
可靠性(半导体)
管理科学
计算机科学
纳米技术
数据科学
生化工程
分子
化学
材料科学
工程类
有机化学
物理
量子力学
功率(物理)
作者
David H. Bowskill,Isaac J. Sugden,Stefanos Konstantinopoulos,Claire S. Adjiman,Constantinos C. Pantelides
标识
DOI:10.1146/annurev-chembioeng-060718-030256
摘要
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.
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