The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations

Hari S. Muddana, Neil V. Sapra, Andrew T. Fenley, Michael K. Gilson. The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations. Journal of Computer-Aided Molecular Design, 28(3):277-287, 2014. [doi]

Authors

Hari S. Muddana

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Neil V. Sapra

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Andrew T. Fenley

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Michael K. Gilson

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