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]
@article{PrasadHZB18,
title = {An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge},
author = {Samarjeet Prasad and Jing Huang 0004 and Qiao Zeng and Bernard R. Brooks},
year = {2018},
doi = {10.1007/s10822-018-0167-1},
url = {https://doi.org/10.1007/s10822-018-0167-1},
researchr = {https://researchr.org/publication/PrasadHZB18},
cites = {0},
citedby = {0},
journal = {Journal of Computer-Aided Molecular Design},
volume = {32},
number = {10},
pages = {1191-1201},
}