Knowledge-Based Optimization of Molecular Geometries Using Crystal Structures

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• 作者：Jason C. Cole ; Colin R. Groom ; Oliver Korb ; Patrick McCabe ; Gregory P. Shields
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2016
• 出版时间：April 25, 2016
• 年：2016
• 卷：56
• 期：4
• 页码：652-661
• 全文大小：537K
• 年卷期：0
• ISSN：1549-960X

文摘

This paper describes a novel way to use the structural information contained in the Cambridge Structural Database (CSD) to drive geometry optimization of organic molecules. We describe how CSD structural information is transformed into objective functions for gradient-based optimization to provide good quality geometries for a large variety of organic molecules. Performance is assessed by minimizing different sets of organic molecules reporting RMSD movements for bond lengths, valence angles, torsion angles, and heavy atom positions.