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2014, QSAR in environmental and health sciences, ISBN 1466508787, Volume 4, xx, 155
"The book describes how one can calculate the acidities and basicities of chemicals (pKa is the dissociation constant). Many drugs, industrial chemicals,... 
Dissociation | Acids | Chemistry, Physical and theoretical | Basicity
Book
Science, ISSN 0036-8075, 2013, Volume 342, Issue 6160, pp. 825 - 829
The pKa of P450Cytochrome P450 enzymes oxidize hydrocarbons through activation of oxygen at heme iron centers. However, the protein backbone has various sites... 
Backbone | Tyrosine | Residues | Enzymes | Electronics | Activation | Iron | Substrates
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 10/2014, Volume 114, Issue 20, pp. 1350 - 1363
This article reviews different formulations of the thermodynamic cycles used for the prediction of pKa values, their advantages, and disadvantages with special... 
theoretical calculations | pK calculations | gas‐phase free energies | CBS model | gas-phase free energies | Thermodynamics | Analysis | Models
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2016, Volume 12, Issue 11, pp. 5493 - 5500
The determination of pKa values for molecules containing multiple acidic groups in solution is challenging both experimentally and theoretically. We propose a... 
or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
Electrochimica Acta, ISSN 0013-4686, 02/2019, Volume 297, pp. 947 - 960
Insight is provided into the reduction potential, p , energy of deprotonation and other electronic properties of eleven keto-enol tautomers of β-diketone... 
NEDA | Polarizability | pKa | Reduction potential | Hyperpolarizability | QTAIM | Deprotonation
Journal Article
Journal of Molecular Modeling, ISSN 1610-2940, 5/2017, Volume 23, Issue 5, pp. 1 - 8
Three different pKa prediction methods were used to calculate the pKa of Lys115 in acetoacetate decarboxylase (AADase): the empirical method PROPKA, the... 
Theoretical and Computational Chemistry | Chemistry | Net-event kinetic Monte Carlo | Protein pKa | Characterization and Evaluation of Materials | Molecular Medicine | Acetoacetate decarboxylase | Computer Applications in Chemistry | Computer Appl. in Life Sciences | Index Medicus
Journal Article
Journal of Computer-Aided Molecular Design, ISSN 0920-654X, 10/2018, Volume 32, Issue 10, pp. 1203 - 1216
Macroscopic pKa values were calculated for all compounds in the SAMPL6 blind prediction challenge, based on quantum chemical calculations with a continuum... 
or physical chemistry | Chemical Sciences | Theoretical and | quantum chemistry | SAMPL challenge | pKa
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 06/2018, Volume 122, Issue 23, pp. 12279 - 12290
Journal Article
Journal of chemical information and modeling, ISSN 1549-9596, 07/2015, Volume 55, Issue 7, pp. 1449 - 1459
The ionization state of drugs influences many pharmaceutical properties such as their solubility, permeability, and biological activity. It is therefore... 
Models, Theoretical | Reproducibility of Results | Machine Learning | Chemical Phenomena
Journal Article
Journal Article
Photochemistry and Photobiology, ISSN 0031-8655, 01/2014, Volume 90, Issue 1, pp. 35 - 44
Assignment of the fluorescence spectrum of firefly luciferin in aqueous solutions was achieved by utilizing not only emission energies but also theoretical... 
Models, Theoretical | Animals | Firefly Luciferin - chemistry | Acids - chemistry | Phenol - chemistry | Fluorescence | Fireflies | Hydrogen-Ion Concentration | Nitrogen | Luciferase
Journal Article
Biochemistry, ISSN 0006-2960, 06/1996, Volume 35, Issue 24, pp. 7819 - 7833
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 07/2004, Volume 108, Issue 29, pp. 6195 - 6205
Journal Article
ELECTROPHORESIS, ISSN 0173-0835, 01/2004, Volume 25, Issue 2, pp. 309 - 317
The effective mobilities of the cationic forms of common amino acids – mostly proteinogenic – were determined by capillary zone electrophoresis in acidic... 
Mobility | Amino acids | pKa value | Capillary electrophoresis | Conductivity detection | value | Models, Theoretical | Computer Simulation | Cations | Kinetics | Amino Acids - isolation & purification | Electrophoresis, Capillary - methods | Hydrogen-Ion Concentration
Journal Article
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