"An explicit-solvent hybrid QM and MM approach for predicting pKa of small ..."

Samarjeet Prasad et al. (2018)

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DOI: 10.1007/S10822-018-0167-1

access: closed

type: Journal Article

metadata version: 2020-10-26

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Samarjeet Prasad, Jing Huang, Qiao Zeng, Bernard R. Brooks:
An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge. J. Comput. Aided Mol. Des. 32(10): 1191-1201 (2018)

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