| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383588 | Chemical Physics Letters | 2012 | 7 Pages |
Abstract
⺠We propose a new topological descriptor for tracking host-guest inclusion processes. ⺠Subtle inclusion/non-inclusion events are detected within the MD trajectory. ⺠The analysis is applied for a case study of R,S-amphetamine and α-, β-CD interactions.
Related Topics
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Physical and Theoretical Chemistry
Authors
Willian T.G. Novato, Wagner B. De Almeida, Hélio F. Dos Santos,