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Two-dimensional replica-exchange method for predicting protein-ligand binding structures

Hironori Kokubo1, Toshimasa Tanaka, Yuko Okamoto

  • 1Pharmaceutical Research Division, Medicinal Chemistry Research Laboratories, Takeda Pharmaceutical Co., Ltd., 26-1 Muraoka-Higashi 2-chome, Fujisawa, Kanagawa, 251-8585, Japan.

Journal of Computational Chemistry
|September 6, 2013
PubMed

Keywords:
computer-aided drug designmolecular dynamicsprotein-ligand bindingreplica exchange with solute temperingreplica-exchange umbrella samplingstructure prediction

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