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Monte Carlo simulation study on the conformation and interaction of the glycine zwitterion in aqueous solution

✍ Scribed by Toshio Watanabe; Kazuhiko Hashimoto; Hideto Takase; Osamu Kikuchi

Book ID
114142207
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
565 KB
Volume
397
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES

AB INITIO MO AND MONTE CARLO SIMULATION
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The conformation of the L-alanine zwitterion (ALAZ) in aqueous solution was examined by an ab initio MO method including the solvent effect with the generalized Born (GB) equation. The geometry optimization with the 6-31++G\* basis set gave the (, ) = (80, 8) conformation as the most stable conforma

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## Abstract Monte Carlo calculations for clusters consisting of 200 water molecules surrounding glycine in the neutral and zwitterionic forms were carried out at 300 K; all the relevant interaction potentials have been obtained by means of quantum–mechanical calculations. Water–water and amino acid