Investigating Conformation Changes of Alanine Dipeptide and Cyclosporin A using Molecular Dynamics
Pflug, Michael J.
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This paper discusses the process of drug discovery and the role played by molecular dynamics. Following the general discussion in terms of spring-mass systems and a Lennard-Janes cluster, the properties of two molecules are investigated. Tests on alanine dipeptide show new techniques to be promising and accurate, and a conformation transformation of Cyclosporin A ( CsA) is studied. Finally, evidence is presented suggesting CsA can complete this transformation within the human body, offering an explanation of the molecules ability to pass through cell membranes.