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/S0166-1280(09)80067-5

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

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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: THEOCHEM
Volume	311
DOIs	https://doi.org/10.1016/S0166-1280(09)80067-5
State	Published - 1994

All Science Journal Classification (ASJC) codes

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/S0166-1280(09)80067-5

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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.",

author = "S{\'a}ndor Lovas and Murphy, {Richard F.}",

year = "1994",

doi = "10.1016/S0166-1280(09)80067-5",

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AU - Lovas, Sándor

AU - Murphy, Richard F.

PY - 1994

Y1 - 1994

N2 - 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.

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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U2 - 10.1016/S0166-1280(09)80067-5

DO - 10.1016/S0166-1280(09)80067-5

M3 - Article

AN - SCOPUS:85025355928

VL - 311

SP - 297

EP - 304

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

ER -

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

Abstract

All Science Journal Classification (ASJC) codes

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