Crystal structure prediction of flexible pharmaceutical-like molecules: Density functional tight-binding as an intermediate optimization method and for free energy estimation

Iuzzolino, L; McCabe, P; Price, SL; Brandenburg, JG; (2018) Crystal structure prediction of flexible pharmaceutical-like molecules: Density functional tight-binding as an intermediate optimization method and for free energy estimation. Faraday Discussions 10.1039/C8FD00010G . (In press). Green open access

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