College of Liberal Arts & Sciences

Understanding Conformational Changes using Molecular Dynamics.

Jan 26, Thu, 2006
4:00pm - 5:00pm, 6031 Haworth

Nilesh Banavali

Weill Medical College of Cornell Univesity, NY


Conformational free energy landscape determination can link molecular structure to function and provide a complete understanding of the principles behind molecular machinery. The talk will discuss the principles behind molecular dynamics based free energy determination methods and their application to three separate biologically relevant questions: (a) Base flipping mechanisms utilized in DNA modification and repair, (b) Global A-form or B-form structural preferences for DNA in aqueous solution, and (c) An allosteric switch mechanism in Src kinase Hck implicated in regulation of kinase activity.

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