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Virtual-system-coupled adaptive umbrella sampling to compute free-energy landscape for flexible molecular docking

Junichi Higo, Bhaskar DasGupta, Tadaaki Mashimo, Kota Kasahara, Yoshifumi Fukunishi, Haruki Nakamura. Virtual-system-coupled adaptive umbrella sampling to compute free-energy landscape for flexible molecular docking. Journal of Computational Chemistry, 36(20):1489-1501, 2015. [doi]

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