Willy Wriggers

Emergent Complexity of Multiscale Computational Modeling

Proteins and protein assemblies exhibit "emergent behavior" in both the temporal and spatial domains. As observed in long-timescale simulations or in models of large-scale systems, the behavior that emerges on these scales is not only more than the sum of the (temporal or spatial) parts, but quite different and unexpected. I will discuss two examples of modeling and refinement of protein structures in which coupling across time or spatial scales yields complex phenomena one cannot predict from isolated degrees of freedom: (1) slow conformational changes enabled by fast motion in a long molecular dynamics simulations; and (2) simultaneous fitting of multiple atomic fragments into low-resolution data from electron microscopy or tomography. I will argue that, in the future, it may be useful to employ hybrid modeling and analysis techniques that permit the study of emergent phenomena in both the temporal and spatial domains.

Willy Wriggers is a concurrent full-time member of D.E. Shaw Research and Associate Professor at Weill Cornell Medical College in New York City. For more information please visit: http://www.biomachina.org/.