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Overcoming Convergence Issues in Free-Energy Calculations of Amide-to-Ester Mutations in the Pin1-WW Domain

Daniel Markthaler, Hamzeh Kraus, Niels Hansen. Overcoming Convergence Issues in Free-Energy Calculations of Amide-to-Ester Mutations in the Pin1-WW Domain. Journal of Chemical Information and Computer Sciences, 58(11):2305-2318, 2018. [doi]

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