A molecular dynamics study of cyclodextrin nanosponge models
β Scribed by Raffaini, Giuseppina; Ganazzoli, Fabio; Mele, Andrea; Castiglione, Franca
- Book ID
- 111694356
- Publisher
- Springer Netherlands
- Year
- 2012
- Tongue
- English
- Weight
- 532 KB
- Volume
- 75
- Category
- Article
- ISSN
- 0923-0750
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π SIMILAR VOLUMES
A 30-ps molecular dynamics simulation of motions of cyclodextrin is completed on the free molecule and with two model substrates. Even with its cyclic constraint, the molecule traversed through large conformational space, showing high flexibility. T h e asymmetric oscillations of the free molecule a
We investigated the inclusion process of Lamotrigine (LMN) in beta cyclodextrin (Ξ²-CD) with 1:1 stoichiometry using empirical, semi-empirical and quantum mechanical calculations models. We have found that the quantum and hybrid ONIOM2 methods gave the most favorable orientation in which the guest mo