Solvated structure analysis of a conformationally restricted analogue of phenylalanine in a dipeptide model by the AM1-SM2 method

Sándor Lovas; Richard F. Murphy

doi:10.1016/S0022-2860(10)80039-0

Solvated structure analysis of a conformationally restricted analogue of phenylalanine in a dipeptide model by the AM1-SM2 method

Sándor Lovas, Richard F. Murphy

Department of Biomedical Sciences

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

The effects of aqueous solvation on the conformational properties of l- and d-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (Tic) were studied in a model dipeptide by means of AM1 and AM1-SM2 methods. The analysis of calculations predicts equivalent stability of g(−) and g(+) conformations in aqueous phase.

Original language	English (US)
Pages (from-to)	297-304
Number of pages	8
Journal	Journal of Molecular Structure
Volume	311
DOIs	https://doi.org/10.1016/S0022-2860(10)80039-0
State	Published - Jan 1 1994

All Science Journal Classification (ASJC) codes

Analytical Chemistry
Spectroscopy
Organic Chemistry
Inorganic Chemistry

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title = "Solvated structure analysis of a conformationally restricted analogue of phenylalanine in a dipeptide model by the AM1-SM2 method",

abstract = "The effects of aqueous solvation on the conformational properties of l- and d-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (Tic) were studied in a model dipeptide by means of AM1 and AM1-SM2 methods. The analysis of calculations predicts equivalent stability of g(−) and g(+) conformations in aqueous phase.",

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AB - The effects of aqueous solvation on the conformational properties of l- and d-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (Tic) were studied in a model dipeptide by means of AM1 and AM1-SM2 methods. The analysis of calculations predicts equivalent stability of g(−) and g(+) conformations in aqueous phase.

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