Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy estimation
Author:
Affiliation:
1. Department of Chemistry
2. University College London
3. London WC1H 0AJ
4. UK
5. The Cambridge Crystallographic Data Centre
6. Cambridge CB2 1EZ
Abstract
Periodic DFTB3-D3 calculations allow the refinement of molecular conformations within crystal structures and estimates of phonons for flexible pharmaceutical molecules.
Funder
Alexander von Humboldt-Stiftung
Engineering and Physical Sciences Research Council
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2018/FD/C8FD00010G
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