Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy estimation. (2018)

First Author: Iuzzolino L

Abstract

No abstract provided

Bibliographic Information

Digital Object Identifier: http://dx.doi.org/10.1039/C8FD00010G

PubMed Identifier: 30035288

Publication URI: http://europepmc.org/abstract/MED/30035288

Type: Journal Article/Review

Volume: 211

Parent Publication: Faraday discussions

ISSN: 1359-6640