Rationalization of the p K a values of alcohols and thiols using atomic charge descriptors and its application to the prediction of amino acid p K a's

Journal of Chemical Information and Modeling

Volumn 54, Issue 8, 2014, Pages 2200-2213

  Ugur, Ilke ^a,b,c   Marion, Antoine ^a,b   Parant, Stéphane ^a,b   Jensen, Jan H ^d   Monard, Gerald ^a,b  

^a UNIVERSITÉ DE LORRAINE   (France)

^b CNRS   (France)

^c BOGAZICI UNIVERSITY   (Turkey)

^d UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; COMPUTATIONAL EFFICIENCY; FORECASTING; PHENOLS; PROTEINS;

ATOMIC CHARGE; CONTINUUM SOLVENTS; DESCRIPTORS; GEOMETRICAL CHANGES; ITS APPLICATIONS; LINEAR RELATIONSHIPS; MD CALCULATIONS; SEMI-EMPIRICAL METHODS;

AMINO ACIDS;

ALCOHOL DERIVATIVE; CYSTEINE; PHENOL DERIVATIVE; PROTEIN; SERINE; THIOL DERIVATIVE; TYROSINE; WATER;

CHEMICAL MODEL; CHEMISTRY; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS;

ALCOHOLS; CYSTEINE; MODELS, CHEMICAL; PHENOLS; PROTEINS; QUANTUM THEORY; SERINE; STATIC ELECTRICITY; SULFHYDRYL COMPOUNDS; THERMODYNAMICS; TYROSINE; WATER;

EID: 84906545262     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci500079w     Document Type: Article

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