Dr. William Noid, Penn State

Host: Dr. Potoyan

Will Noid received a B.S. from the University of Tennessee, Knoxville in 2000. He conducted graduate research under the supervision of Roger Loring and in collaboration with Greg Ezra at Cornell University. He earned his PhD in 2005 for work on classical, semiclassical, and quantum mechanical theories of nonlinear vibrational spectroscopy. He then spent 2 years as a postdoctoral fellow with Greg Voth at the University of Utah, Salt Lake City. During that time, he developed theories for multiscale modeling with Greg Voth. He joined the faculty at Penn State in 2007. While at Penn State, his group has focused on developing theories and computational methods for multiscale modeling, while also performing work in biophysics. Most recently, his group has begun investigating the influence of complex solutions upon interfaces and the conformational stability of macromolecules.

Molecular dynamics simulations provide a powerful tool for investigating the interactions and phase behavior of biological systems and soft materials. Although atomically detailed simulations provide exquisite insight, their computational expense often precludes them from addressing the length- and time-scales that are relevant for studying many phenomena in biology or materials science. Consequently, researchers often simulate coarse-grained (CG) models that provide much greater computational efficiency by representing systems in reduced detail. However, as a consequence of averaging over atomic details, the interactions in CG models depend upon the thermodynamic conditions and local environment, which limits their transferability and also complicates the description of thermodynamic properties. In this talk, I will discuss progress in deriving rigorous theories and robust computational methods for developing CG models that accurately describe thermodynamic properties for both bulk and interfacial environments.