Inside Cover, Volume 112, Issue 21
Article first published online: 18 SEP 2012
Copyright © 2012 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Special Issue: Mexican Theoretical Physical Chemistry Meetings
Volume 112, Issue 21, pages iii–iv, 5 November 2012
How to Cite
(2012), Inside Cover, Volume 112, Issue 21. Int. J. Quantum Chem., 112: iii–iv. doi: 10.1002/qua.24331
- Issue published online: 18 SEP 2012
- Article first published online: 18 SEP 2012
- Cited By
Many chemical compounds with important biological and medicinal functions present acid-base equilibriums under physiological conditions. Most of these compounds behave as Brønsted acids (or bases) in aqueous solution and as such their acidity is commonly expressed as pKa. Obtaining reliable pKa values is a very challenging task both for experiments and computational approaches. In the article on page 3449, Annia Galano and coworkers compare the performances of a large set of strategies for accurate calculations of aqueous pKas of relatively large-sized molecules with protonated amino sites. The best identified approaches are then applied to the calculations of the pKas of different neurotransmitters.