Publication details
Pokroky v počítačovém modelování interakcí dvou a více molekul. Příklady z oblasti cyklodextrinu.
| Title in English | Progresses in computer modeling of the interaction of two and more molecules. Examples from chemistry of cyclodextrin molecules. |
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| Authors | |
| Year of publication | 2003 |
| Type | Article in Proceedings |
| Conference | Chemické listy |
| MU Faculty or unit | |
| Citation | |
| web | http://chemicke-listy.vscht.cz |
| Field | Physical chemistry and theoretical chemistry |
| Keywords | Molecular modeling; cyclodextrin; docking; conformational search |
| Description | The lecture show the methods for modeling of interactions of two or more molecules. The methods of cumputer simulations - Monte Carlo and molecular dynamics will be discussed. Next part of the lecture show the combination of docking method with systematic conformational search method implemented in program CICADA. The method is tested on complex of catechine with beta-cyclodextrine molecules. |
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