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Inside Cover, Volume 112, Issue 21
Author(s) -
J. Raúl AlvarezIdaboy,
Marcelo Galván,
Alberto Vela,
Claudio M. ZicovichWilson,
R. Lemus
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24331
Subject(s) - protonation , cover (algebra) , aqueous solution , computer science , citation , set (abstract data type) , chemistry , acid dissociation constant , computational chemistry , organic chemistry , world wide web , mechanical engineering , engineering , ion , programming language
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 p K a . Obtaining reliable p K a 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 p K a s of relatively large‐sized molecules with protonated amino sites. The best identified approaches are then applied to the calculations of the p K a s of different neurotransmitters.