Direct absolute pKa predictions and proton transfer mechanisms of small molecules in aqueous solution by QM/MM-MD

Journal of Physical Chemistry B

Volumn 117, Issue 20, 2013, Pages 6269-6275

  Uddin, Nizam ^a   Choi, Tae Hoon ^b   Choi, Cheol Ho ^a  

^a Kyungpook National University   (South Korea)

^b Chungnam National University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

PROTON TRANSFER; SOLUTIONS;

ACCURATE PREDICTION; DEPROTONATION ENERGIES; PROTON-TRANSFER MECHANISM; RATE DETERMINING STEP; ROOT-MEAN SQUARE ERRORS; SMALL MOLECULES; SOLUTE-SOLVENT INTERACTION; UMBRELLA SAMPLING;

FORECASTING;

EID: 84878055364     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp400180x     Document Type: Article

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