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Computational studies were carried out on the conformations of large‐ring cyclodextrins with degree of polymerization from 20 to 23. Principal component analysis (PCA) was applied for postprocessing of trajectories from conformational search, based on 100.0 ns molecular dynamics simulations. The dominant PCA modes for concerted motions of the macroring atoms were monitored in a lower‐dimensions subspace...
Molecular dynamics simulations were performed on four large ring cyclodextrins (LR-CDs), CD14, CD21, CD26 and CD28, both in gas phase and in water solution. Four different force fields (parm94, parm99, glycam2000a and MM3*) were used to examine their dependence with the results. The differences were not significant when parm99 and glycam2000a were used. Parm94 and MM3* results differ considerably...
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