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Conformational equilibrium in the alanine dipeptide in the gas phase and aqueous solution: a comparison of theoretical results

✍ Scribed by Tobias, Douglas J.; Brooks, Charles L.

Book ID
118143100
Publisher
American Chemical Society
Year
1992
Tongue
English
Weight
953 KB
Volume
96
Category
Article
ISSN
0022-3654

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πŸ“œ SIMILAR VOLUMES

The potential of mean force surface for
The potential of mean force surface for the alanine dipeptide in aqueous solution: a theoretical approach
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An essential problem in the theory of biopolymers concerns the effects of solvent on then thermodynarnic, structural, and dynamic properties [l] This is of particular importance because biopolymers contain many charged and polar groups which interact strongly wrth a polar solvent such as water Most

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## Abstract The conformational behavior of a dipeptide analogue of tyrosine (TDA) has been investigated by density functional methods using the polarizable continuum model (PCM) for the description of solvent effects. Our study points out the interplay of backbone and side chain contributions in de