CHED 1347 |
| The aim of this study is to understand the behaviour of the anti-cancer drugs Calicheamicin ã1 and Esperamicin A1 in aqueous solution. In order to achieve this, the flexibility of the molecules must be investigated. In this project the flexibility of the aforementioned drugs was investigated using molecular modeling. Molecular behavior was determined using the LM:MC conformational search algorithm to search exhaustively the potential energy surface generated using the new OPLS2005 force field along with the GBSA continuum solvent model for water. This allowed the identification of the global minimum energy structure along with all low energy, accessible conformations for Calicheamicin ã1 and Esperamicin A1. |
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Undergraduate Research Poster Session: Medicinal
2:00 PM-4:00 PM, Monday, March 26, 2007 Hyatt Regency Chicago -- Riverside Center, Poster
Division of Chemical Education |