Knowledge-Based Optimization of Molecular Geometries Using Crystal Structures
Jason C. Cole, Colin R. Groom, Oliver Korb, Patrick McCabe, G.P. Shields · Journal of Chemical Information and Modeling · 2016
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.