 BackReview Article ScienceAsia 11 (1985): 113-119 |doi: 10.2306/scienceasia1513-1874.1985.11.113
A COMPARATIVE STUDY OF TIlE HYDRATION OF ALIPHATIC ANIMO ACIDS BY CNDO/2 AND AB INITIO MOLECULAR ORBITAL CALCULATIONS
PRAYONG B. DOUNGDEE, SIRIRAT U. KOKPOL and BERND-MICHAEL RODE+ABSTRACT: The interaction of aliphatic amino acids with water has been studied using glycine as an example. The relative stability of the possible coordination sites has been evaluated using the semiempirical CNDO/2 method and ab initio calculations with minimal Gaussian basis sets. The abilities and limitations of both computational frameworks are critically discussed and a model for the full hydration shell of glycine and the coresponding stabilization energy are given. Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok, Thailand + Permanent address: Department of Chemistry, Faculty of Science. University of Innsbruck, Innrain 52a A-6020 Innsbruck, Austria Received 6 August 1985
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