Home > Seminars > Discovering the behavior of biomolecules at interfaces and in novel solvents with “bottom up” multiscale modeling

Discovering the behavior of biomolecules at interfaces and in novel solvents with “bottom up” multiscale modeling


9/10/2013 at 3:30PM


9/10/2013 at 4:30PM


Eck Visitors Center Auditorium


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Edward Maginn

Edward Maginn

VIEW FULL PROFILE Email: ed@nd.edu
Phone: 574-631-5687
Website: http://www.nd.edu/~ed/
Office: 182A Fitzpatrick Hall


Department of Chemical and Biomolecular Engineering Dorini Family Professor of Energy Studies and Department Chair
College of Engineering Dorini Family Professor of Energy Studies and Chair of the Department of Chemical and Biomolecular Engineering
The research in our group focuses on developing a fundamental understanding of the link between the physical properties of materials and their chemical constitution. Much of our work is devoted to applications related to energy and the environment. The main tool we use is molecular simulation. In ...
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Computational models such as molecular dynamics (MD) hold great potential for connecting the atomic scale to the mesoscale for a wide range of problems of engineering interest. Unfortunately, severe computational restrictions often limit wide-ranging use of these tools to their full potential. New multiscale modeling algorithms that are based on MD have been developed that can overcome these challenges, dramatically increasing the computer’s viability as a tool for computation-driven discovery. The first part of this talk will highlight how we are using simulations to study thermodynamic driving forces that lead to unique orientation and conformation of peptides on surfaces. We applied the metadynamics method to studying adsorption of LK peptides on self-assembled monolayers. A discussion of how the biased simulations can be reweighted to recover unbiased estimates of experimentally relevant observables is also presented. The second part of the talk will discuss recent work from our group exploring how nonnative media like toluene or ionic liquids changes the equilibrium behavior of enzymes. The model systems explored are Candida rugosa lipase A and a family 11 glycoside hydrolase.

Seminar Speaker:

James Pfaendtner

James Pfaendtner

University of Washington

Jim Pfaendtner holds a B.S. in ChE (GA Tech, 2001) and a PhD in Chemical Engineering (Northwestern University, 2007). He joined the faculty of University of Washington in 2009 as an assistant professor. Prior to joining the UW he received an NSF IRFP postdoctoral fellowship to work under the supervision of Profs Greg Voth and Michele Parrinello. Jim is a 2012 Kavli Fellow of the US National Academy of Science, and recipients of a 2012 NSF CAREER award, a 2013 ACS OpenEye Outstanding Junior Faculty in Computation Award recipient, and a 2013 University of Washington Presidential Distinguished Teaching Award. Jim’s research group focuses on development and application of computational tools for multiscale modeling and simulation of soft matter systems.
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