Biomedical Engineering and Bioengineering Commons^™

Interfacial Force Field Parameterization Using The Dual Force Field Charmm Program For The Accurate Simulation Of Peptide-Surface Interaction, Nadeem Vellore

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Protein adsorption to solid material surfaces is a complex phenomenon and various factors play a role in controlling these processes. Inherent limitations to understand these biological interactions using experimental approaches alone have led to the possibility of exploring these systems using computational molecular simulation methodologies. Before confidence can be placed on these computational protocols, however, rigorous validation of the applicability of these methods to accurately represent protein adsorption processes is needed. In this research, we evaluated the use of all-atom empirical force field (FF) based simulations using the CHARMM simulation program and FF for the study of peptide adsorption processes …