Direct Absolute pKa Predictions and Proton Transfer Mechanisms of Small Molecules in Aqueous Solution by QM/MM-MD

Nizam Uddin; Tae Hoon Choi; Cheol Ho Choi

doi:10.1021/jp400180x

journal article May 08, 2013

Direct Absolute pKa Predictions and Proton Transfer Mechanisms of Small Molecules in Aqueous Solution by QM/MM-MD

Nizam Uddin Tae Hoon Choi Cheol Ho Choi

The Journal of Physical Chemistry B Vol. 117 No. 20 pp. 6269-6275 · American Chemical Society (ACS)

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Citations

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References

Details

Published: May 08, 2013
Vol/Issue: 117(20)
Pages: 6269-6275

Authors

N

Nizam Uddin

Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University, Taegu 702-701, South Korea

T

Tae Hoon Choi

Department of Chemical Engineering Education, Chungnam National University, Daejeon 305-764, South Korea

C

Cheol Ho Choi

Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University, Taegu 702-701, South Korea

Cite This Article

Nizam Uddin, Tae Hoon Choi, Cheol Ho Choi (2013). Direct Absolute pKa Predictions and Proton Transfer Mechanisms of Small Molecules in Aqueous Solution by QM/MM-MD. The Journal of Physical Chemistry B, 117(20), 6269-6275. https://doi.org/10.1021/jp400180x

Direct Absolute pKa Predictions and Proton Transfer Mechanisms of Small Molecules in Aqueous Solution by QM/MM-MD

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