RSB Directors Seminar: Relating protein structure to function with computer simulations

Recent technological advances have led to an explosion of protein structures being determined. But proteins are not static structures and must move and change conformations over a large variety of time and length scales. Computer simulations provide a mechanism to understand this motion and determine how conformational changes can yield the function of a given protein. In this talk I will describe how we have used simulations to understand the function of a variety of membrane proteins including ion channels that sense mechanical and electrical forces. In addition, I will give examples of how we can use these techniques to aid in the rational design of drugs and the mechanistic understanding of inherited diseases.