Force matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: a SAMPL6 cautionary tale - researchr publication authors

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Phillip S. Hudson, Kyungreem Han, H. Lee Woodcock III, Bernard R. Brooks. Force matching as a stepping stone to QM/MM CB[8] host/guest binding free energies: a SAMPL6 cautionary tale. Journal of Computer-Aided Molecular Design, 32(10):983-999, 2018. [doi]

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