Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field - researchr publication

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Oliver Beckstein, Anaïs Fourrier, Bogdan I. Iorga. Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field. Journal of Computer-Aided Molecular Design, 28(3):265-276, 2014. [doi]

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