Dr. Joseph L. Baker, Chemistry Department
TCNJ

November 20, 2015
12:30 – 1:30 pm
SCP-317

“Biomolecules in Motion: Molecular Modeling and Simulation of Biomolecular Systems”

Abstract: Molecular dynamics simulation allows for the study of the motion of biomolecular systems at a level of detail that is unachievable using experimental methods. At its core, the method propagates the motion of atoms through time by invoking Newton’s Second Law to calculate the forces between a large number of atoms, and then leveraging high performance computing resources to iterate these calculations many millions of times. Therefore, simulated models can be used to directly probe the underlying chemistry and physics of biomolecular systems at an atomistic level of resolution, providing novel insights into biomolecular dynamics and function. In this talk I will introduce the molecular dynamics method, and will discuss the applications of modeling and simulation to several systems of current interest in the Baker lab, including bacterial filaments and motors, ionic liquids, and lipid membranes.