Computational determination of pKa values. A comparison of different theoretical approaches and a novel procedure
- 1 September 2004
- journal article
- Published by Elsevier BV in Journal of Molecular Structure: THEOCHEM
- Vol. 684 (1-3), 121-128
- https://doi.org/10.1016/j.theochem.2004.06.041
Abstract
No abstract availableKeywords
This publication has 51 references indexed in Scilit:
- Calculation of aqueous proton dissociation constants of quinoline and hydroxyquinolines: A comparison of solvation modelsPhysical Chemistry Chemical Physics, 2000
- Theoretical studies on the redox-Bohr effect in cytochrome c 3 from Desulfovibrio vulgaris HildenboroughJBIC Journal of Biological Inorganic Chemistry, 1997
- pH-Dependence of Protein Stability: Absolute Electrostatic Free Energy Differences between ConformationsThe Journal of Physical Chemistry B, 1997
- Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94Journal of Computational Chemistry, 1996
- Ab Initio Quantum Mechanical Study on the Origin of the pKa Differences of the Proton Sponges 1,8-Bis(dimethylamino)naphthalene, 1,8-Bis(dimethylamino)-2,7-dimethoxynaphthalene, 1,6-Dimethyl-1,6-diazacyclodecane, and 1,6-Diazabicyclo[4.4.4]tetradecaneThe Journal of Organic Chemistry, 1996
- Studies of imidazole and pyrazole protonation using electrostatically trained neural networksJournal of the Chemical Society, Perkin Transactions 2, 1995
- Conformational, Aqueous Solvation, and pKa Contributions to the Binding and Activity of Cocaine, WIN 35 065-2, and the WIN Vinyl AnalogJournal of the American Chemical Society, 1994
- Intermolecular interactions from a natural bond orbital, donor-acceptor viewpointChemical Reviews, 1988
- A priori calculations of pKa's for organic compounds in water. The pKa of ethaneJournal of the American Chemical Society, 1987
- Note on an Approximation Treatment for Many-Electron SystemsPhysical Review B, 1934