𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Asymmetric oscillations in cyclodextrin—a molecular dynamics study

✍ Scribed by M. Prabhakaran; Stephen C. Harvey

Publisher
Wiley (John Wiley & Sons)
Year
1987
Tongue
English
Weight
446 KB
Volume
26
Category
Article
ISSN
0006-3525

No coin nor oath required. For personal study only.

✦ Synopsis

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 are evident from the time course behavior of the ratio of the second moments (anisotropic ratio) of the atomic motions along the first two principal axes. The study also shows the stability of the molecule derived from specific substrate. The preference of chair conformation by glucose is also evident from these studies.

📜 SIMILAR VOLUMES

Structure and dynamics of methanol in wa
Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study
✍ Syed Tarique Moin; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 169 KB 👁 2 views

## Abstract An __ab initio__ quantum mechanical charge field molecular dynamics simulation was carried out for one methanol molecule in water to analyze the structure and dynamics of hydrophobic and hydrophilic groups. It is found that water molecules around the methyl group form a cage‐like struct