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

Journal of Computational Chemistry - Tập 6 Số 3 - Trang 173-181 - 1985
Raymond J. Abraham1, Brian D. Hudson1
1The School of Chemistry, University of Liverpool, P. O. Box 147, Liverpool, Great Britian

Tóm tắt

Abstract

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 scheme2,3 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 β‐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‐N′‐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.

Từ khóa


Tài liệu tham khảo

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Thông tin xuất bản

Journal of Computational Chemistry

Tập 6 Số 3

173-181

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