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Charge calculations in molecular mechanics. III: Amino acids and peptides

✍ Scribed by Raymond J. Abraham; Brian Hudson

Publisher
John Wiley and Sons
Year
1985
Tongue
English
Weight
782 KB
Volume
6
Category
Article
ISSN
0192-8651

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✦ Synopsis

Atomic charges obtained with a previously published charge scheme are given for amino acids and peptides. In order to do this, a method of handling charged species with the basic has been developed. The charges obtained for alkylammonium ions and carboxylate ions with the scheme are presented and compared with CNDO and ab initio values. The calculated experimental dipole moments of the zwitterionic forms of glycine, alanine and p-alanine are then discussed. Finally, the atomic charges obtained for the naturally occurring amino acids are given, both in the form of the N-acetyl-"-methyl amino acid amides, used as models for the amino acid residues in enzymes, and as the free zwitterionic amino acids. The charges obtained show a good correlation with n.m.r. chemical shifts of both carbon and hydrogen atoms.

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