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Molecular mechanics and molecular dynamics calculations of the β-cyclodextrin inclusion complexes with m-, and p-nitrophenyl alkanoates

✍ Scribed by E Cervelló; F Mazzucchi; C Jaime

Book ID
114140920
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
340 KB
Volume
530
Category
Article
ISSN
0166-1280

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Molecular Mechanics Study of the Inclusi
Molecular Mechanics Study of the Inclusion Complexes of 2-Methyl Naphthoate with α- and β-Cyclodextrins
✍ Jose Manuel Madrid; Javier Pozuelo; Francisco Mendicuti; Wayne L. Mattice 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 308 KB

Molecular mechanics calculations were employed to study the inclusion of 2-methyl naphthoate in alpha- and beta-cyclodextrin in vacuo and in the presence of water as a solvent. The driving forces for complexation are dominated by nonbonded van der Waals host:guest interactions in both environments.