Premium
Asymmetric oscillations in cyclodextrin—a molecular dynamics study
Author(s) -
Prabhakaran M.,
Harvey Stephen C.
Publication year - 1987
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.360260708
Subject(s) - chemistry , molecule , molecular dynamics , cyclodextrin , dynamics (music) , flexibility (engineering) , principal axis theorem , anisotropy , substrate (aquarium) , chemical physics , constraint (computer aided design) , space (punctuation) , crystallography , computational chemistry , physics , optics , geometry , statistics , mathematics , organic chemistry , oceanography , acoustics , geology , philosophy , biochemistry , linguistics
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. The 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.