An explicit-solvent hybrid QM and MM approach for...

Journal of Computer-Aided Molecular Design 2018 / 10

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

Prasad, Samarjeet, Huang, Jing, Zeng, Qiao, Brooks, Bernard R.
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Language:
english
Journal:
Journal of Computer-Aided Molecular Design
DOI:
10.1007/s10822-018-0167-1
Date:
October, 2018
File:
PDF, 1.58 MB
english, 2018
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