The Computational Core of Molecular Modeling

 Who: Dr. Alexey Onufriev
Where: Torgersen 2150
When: Friday, Feb 6, 2009, 11:15am-12:15pm

Abstract

The ability to model biological macromolecules at atomic resolution is critical for progress in many areas of biology. What does it take to understand or modify the function of a molecule if its atomic structure is known? What does it take to predict the structure if it is unknown?

In this talk I will describe some of the currently used modeling methods with the focus on computational challenges they present and their possible solutions. These challenges will be discussed in the context of the following specific problems: (1) computer-aided (rational) drug design, (2) understanding of the connection between molecular function and its motion, and (3) the grand challenge of computational science: "the protein folding problem".