Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy estimation
Luca Iuzzolino(Merck & Co., Inc., Rahway, NJ, USA (United States)), Jan Gerit Brandenburg(Merck KGaA, Darmstadt (Germany)), Sarah L. Price(University College London), Patrick McCabe(Cambridge Crystallographic Data Centre)
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