Engineering the Interface Between Biomolecules, Solvents, and Surfaces Using Molecular Simulation
Author(s)
Pfaendtner, Jim
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Abstract
Rational design of unique solvents and surfaces holds great potential for
providing new ways to use biomolecules in engineering applications.
Computational models such as molecular dynamics (MD) hold great potential for connecting the atomic scale to the mesoscale for a wide range of problems such
as biocatalysis in ionic liquids or surface-driven self-assembly of designer
peptides. 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. The second part of the talk
will discuss recent work from our group exploring how nonnative media like ionic liquids changes the equilibrium behavior of enzymes.
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Date
2014-04-02
Extent
59:24 minutes
Resource Type
Moving Image
Resource Subtype
Lecture