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Tavis Johnson, Dr. Rodney Versace, and Dr. Sunghee Lee, Department of Chemistry, Iona College, 715 North Ave, New Rochelle, NY 10801
A drug-membrane interaction is an important part of the overall effectiveness of a drug. Hence studying the effects of drugs on the conformation and function of cell membranes has been an area of interest for a long time. Many experiments have been done in order to understand the process of how a drug would affect the membrane’s properties such as its water permeability. Since water permeability is known to be sensitive to the structure, composition, and surroundings of the membrane. Drugs such as caffeine can potentially affect the structure of the membrane in such a way that it leads to a change in water permeability and other physical properties. In order to examine the effects that these changes have on the membrane’s water permeability, several membranes made of DOPC (1,2-dioleoyl-sn-glycero-3-phosphocholine) or Monoolein in the presence and absence of Cholesterol were computationally simulated with 2% caffeine dissolved in the aqueous solution. A molecule of caffeine was previously modeled and adapted to the CHARMM36 force field. Molecular dynamics and energy calculations were later performed on those systems. These results will be then used in order to compare with results found experimentally utilizing the Droplet interface Bilayer method.
Presenter: Tavis Johnson
Institution: Iona College
Type: Poster
Subject: Chemistry
Status: Approved
