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Molecular dynamics study on the conformational flexibility and energetics in aqueous solution of methylated β-cyclodextrins

✍ Scribed by Javier Perez-Miron; Carlos Jaime; Petko M. Ivanov


Publisher
John Wiley and Sons
Year
2008
Tongue
English
Weight
422 KB
Volume
20
Category
Article
ISSN
0899-0042

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📜 SIMILAR VOLUMES


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✍ L. M. J. Kroon-Batenburg; J. Kroon 📂 Article 📅 1990 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 470 KB 👁 2 views

Molecular dynamics simulations of methyl-P-D-glucoside in water are performed. Although the tg conformation of the hydroxymethylgroup is found to be the lowest in energy for the isolated molecule, it appears to be unstable in water. The well-known absence of a significant amount of the tg conformati

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✍ Osamu Kikuchi; Toshio Watanabe; Yasushi Ogawa; Hideto Takase; Ohgi Takahashi 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 190 KB 👁 2 views

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