Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics

Wang, Kai ; Chodera, John D. ; Yang, Yanzhi ; Shirts, Michael R.

Journal of computer-aided molecular design, 2013-12, Vol.27 (12), p.989-1007 [Periódico revisado por pares]

Dordrecht: Springer Netherlands

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