Engineering the Interface Between Biomolecules, Solvents, and Surfaces Using Molecular Simulation

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.