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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
Ilke Ugur, Antoine Marion, Stéphane Parant,
Jan Halborg Jensen
, Gerald Monard
Kemisk Institut
43
Citationer (Scopus)
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K
a
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a
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Chemistry
Amino Acid
100%
Thiol
100%
pKa
100%
Cysteine
40%
Density Functional Theory
40%
stability
20%
Serine
20%
DFT-B3LYP Calculation
20%
Aqueous Solution
20%
Phenolate
20%
Pharmacology, Toxicology and Pharmaceutical Science
Thiol
100%
Alcohol Derivative
100%
Amino Acid
100%
Cysteine
40%
Ethanol
20%
Serine
20%
Thiolates
20%
Keyphrases
Atomic Charges
100%
DFT Functionals
20%
MD Calculation
20%
Alkoxide
20%
CPCM Model
20%
Prediction Calculation
20%
Continuum Solvent
20%
DFT Simulation
20%
ChelpG
20%
High Computational Efficiency
20%
Chemical Engineering
Phenol
100%