Date/Time
Date(s) - 28/09/2011
3:30 pm - 4:30 pm

Title: Watching Every Atom Move: The Power of Computer Simulations of Biomolecules

Speaker: Dr. Peter Tieleman – University of Calgary

Institute: University of Calgary

Location: ABB 102

Description:

One of the first applications of the computer â??literally, at the time, one computer- was simulation of liquids of hard spheres, revolutionizing statistical mechanics. In the nearly sixty years since, computer simulation of liquids or soft condensed matter in general has become a major tool to understand the properties of complex materials in a variety of fields. In biophysics, molecular dynamics simulations progressed from alkanes to proteins, nucleic acids, surfactants and more complex systems in the 1970s and 1980s, while in the early 1990s simulations with explicit solvent became standard. At the moment, (bio)molecular simulation is one of the major users of high performance computing worldwide. Applications include fundamental properties of soft condensed matter, specific question in biochemistry including detailed properties of enzymes and other proteins, new materials, and problems in biotechnology. My group is particularly interested in problems related to cell membranes: the thin (ca. 5 nm) barrier that surrounds every cell and organelle that is responsible for maintaining different environments inside and outside the cell. I will show a number of recent problems, including the current state of the art in models for membranes and applications to the dynamics of lung surfactant.