How are N-methylcarbamates encapsulated by β-cyclodextrin: insight into the binding mechanism
| Autor: | Xiaofang Bao, Xiao Liu, Ran Dou, Sen Xu, Dabin Liu, Jun Luo, Xuedong Gong, Chung F. Wong, Baojing Zhou |
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| Rok vydání: | 2023 |
| Předmět: | |
| Zdroj: | Physical Chemistry Chemical Physics. 25:13923-13932 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/d3cp01252b |
| Popis: | Based on the measured ICD data and binding constants, the representative binding conformations of β-CD/N-methylcarbamates are identified and the competition between the non-covalent interaction and solvent effect is revealed by a MD/QM/CSM approach. |
| Databáze: | OpenAIRE |
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