An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge

Samarjeet Prasad, Jing Huang 0004, Qiao Zeng, Bernard R. Brooks. An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge. Journal of Computer-Aided Molecular Design, 32(10):1191-1201, 2018. [doi]

Authors

Samarjeet Prasad

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Jing Huang 0004

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Qiao Zeng

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Bernard R. Brooks

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