Molecular Foundry Seminar

"The role of the Surface in Controlling Molecular Interactions"

Dr. Colin L. Freeman, Department of Materials Science and Engineering,
University of Sheffield, United Kingdom
Tuesday, August 2nd at 1:00 pm, Bldg. 67 - 3111

View the Foundry Seminar Schedule

Abstract:

Nature frequently produces biomineral structures that exhibit complex and high energy surfaces. The production of these is thought to be controlled by biomolecules that are able to prevent these high energy surfaces growing out during crystallisation. Many factors are thought to be involved such as charge matching, sterics, epitaxy, flexibility and the solvent. All these issues cannot be considered within a single simulation or even set of simulations. One factor that has not been considered in detail is the nature of the surface. Given that in many systems crystallisation is now thought to occur through amorphous precursors, the simulator has consider binding to amorphous and highly disordered crystal surfaces.

Presented here are simulations of the protein ovocleidin-17 binding to several different calcium carbonate surfaces including the calcite (10.4), stepped vicinial surfaces with both the acute and obtuse steps exposed, and an amorphous calcium carbonate surfaces. The simulations explore the binding methods and energetics in terms of both the enthalpy and free energy. Comparing and contrasting the binding at different surfaces demonstrates how the different structures exhibit different binding motifs.