The prediction of biochemical acid dissociation constants using first principles quantum chemical simulations

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00509-1 ◽

2000 ◽

Vol 532 (1-3) ◽

pp. 127-137 ◽

Author(s):

N.L Tran ◽

M.E Colvin

Keyword(s):

First Principles ◽

Quantum Chemical ◽

Dissociation Constants ◽

Acid Dissociation ◽

Acid Dissociation Constants

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Efficient Quantum-Chemical Calculations of Acid Dissociation Constants from Free-Energy Relationships

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c03463 ◽

2021 ◽

Author(s):

Philipp Pracht ◽

Stefan Grimme

Keyword(s):

Free Energy ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Dissociation Constants ◽

Acid Dissociation ◽

Acid Dissociation Constants ◽

Energy Relationships

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Evaluation of Acid Dissociation Constants in DMSO and DMF by Quantum-Chemical Methods

Journal of Solution Chemistry ◽

10.1007/s10953-018-0712-5 ◽

2018 ◽

Vol 47 (1) ◽

pp. 140-149 ◽

Author(s):

M. A. Krestyaninov ◽

L. P. Safonova

Keyword(s):

Quantum Chemical ◽

Dissociation Constants ◽

Acid Dissociation ◽

Acid Dissociation Constants ◽

Chemical Methods ◽

Quantum Chemical Methods

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Analyses of the Acid Dissociation Constants of Multisubstituted Diarylamines Measured in Solvents and Micellar System

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.67.800 ◽

1994 ◽

Vol 67 (3) ◽

pp. 800-806 ◽

Author(s):

Ze-jian Guo ◽

Hideto Miyoshi ◽

Toshio Fujita

Keyword(s):

Dissociation Constants ◽

Acid Dissociation ◽

Micellar System ◽

Acid Dissociation Constants

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ChemInform Abstract: Determination of the Acid Dissociation Constants for Some Mycotoxins of the Alternaria alternata genus.

10.1002/chin.199852305 ◽

2010 ◽

Vol 29 (52) ◽

pp. no-no

Author(s):

P. G. MOLINA ◽

M. A. ZON ◽

H. FERNANDEZ

Keyword(s):

Alternaria Alternata ◽

Dissociation Constants ◽

Acid Dissociation ◽

Acid Dissociation Constants

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Acid dissociation constants and pH values for standard “bes” and “tricine” buffer solutions in 30, 40, and 50 mass% dimethyl sulfoxide/water between 25 and −25 °C

Cryobiology ◽

10.1016/0011-2240(85)90036-7 ◽

1985 ◽

Vol 22 (6) ◽

pp. 589-600 ◽

Author(s):

Rabindra N. Roy ◽

James J. Gibbons ◽

Gigi E. Baker

Keyword(s):

Dimethyl Sulfoxide ◽

Dissociation Constants ◽

Acid Dissociation ◽

Acid Dissociation Constants ◽

Buffer Solutions ◽

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Formation and Reactivity of a Porphyrin Iridium Hydride in Water: Acid Dissociation Constants and Equilibrium Thermodynamics Relevant to Ir–H, Ir–OH, and Ir–CH2– Bond Dissociation Energetics

Inorganic Chemistry ◽

10.1021/ic201553k ◽

2011 ◽

Vol 50 (21) ◽

pp. 11011-11020 ◽

Author(s):

Salome Bhagan ◽

Bradford B. Wayland

Keyword(s):

Dissociation Constants ◽

Acid Dissociation ◽

Equilibrium Thermodynamics ◽

Acid Dissociation Constants ◽

Bond Dissociation

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Acid dissociation constants and copper chelate formation constants of thiazolylthiourea derivatives

BUNSEKI KAGAKU ◽

10.2116/bunsekikagaku.10.1122 ◽

1961 ◽

Vol 10 (10) ◽

pp. 1122-1124 ◽

Author(s):

Toyozo UNO ◽

Sumiyuki AKIHAMA ◽

Kuniko TERADA

Keyword(s):

Dissociation Constants ◽

Formation Constants ◽

Acid Dissociation ◽

Copper Chelate ◽

Acid Dissociation Constants ◽

Chelate Formation

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Determination of Two-Steps Acid Dissociation Constants of L-Ascorbic Acid by Capillary Zone Electrophoresis

Chromatography ◽

10.15583/jpchrom.2020.024 ◽

2021 ◽

Author(s):

Yuki TANIKAMI ◽

Hitoshi MIZUGUCHI ◽

Toshio TAKAYANAGI

Keyword(s):

Ascorbic Acid ◽

Capillary Zone Electrophoresis ◽

Dissociation Constants ◽

Acid Dissociation ◽

Acid Dissociation Constants ◽

Zone Electrophoresis ◽

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DISCO—a general computer program for the computation of acid dissociation constants of polyprotic molecules in water and biological fluids, from nuclear magnetic resonance data: application to polyamines

Analytical Biochemistry ◽

10.1016/s0003-2697(03)00300-2 ◽

2003 ◽

Vol 319 (2) ◽

pp. 179-194 ◽

Author(s):

Fabiano Reniero ◽

Claude Guillou ◽

Chiara Frassineti ◽

Stefano Ghelli

Keyword(s):

Nuclear Magnetic Resonance ◽

Dissociation Constants ◽

Biological Fluids ◽

Acid Dissociation ◽

Acid Dissociation Constants ◽

Magnetic Resonance Data ◽

Data Application ◽

Resonance Data ◽

General Computer Program ◽

General Computer

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Temperature, medium and structural effects on the acid dissociation constants of certain Schiff bases derived from isatin with some amino acids and aroylhydrazines

Archives of Pharmacal Research ◽

10.1007/bf02974479 ◽

1993 ◽

Vol 16 (3) ◽

pp. 180-185

Author(s):

Aly M. A. Hassaan ◽

M. T. A. Quenawy

Keyword(s):

Amino Acids ◽

Schiff Bases ◽

Dissociation Constants ◽

Acid Dissociation ◽

Structural Effects ◽

Acid Dissociation Constants

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