Multiscale Modeling & Simulation of Protein Adsorption on Su
题目：Multiscale Modeling & Simulation of Protein Adsorption on Surfaces
Understanding the mechanisms of protein adsorption on solid surfaces is an essential step towards optimal design of biocompatible implanted materials and devices for medical applications, and antifouling materials for industrial applications. Using peptide adsorption on a gold surface as a model system, multiscale modeling and simulation approaches including quantum mechanical calculations, all-atom molecular dynamics simulations, and continuum methods, are employed to predict protein binding affinity, adsorption-induced structure change, and adsorption kinetics. First, the potential of mean force along the peptide-surface distance is calculated using the adaptive biasing force method. Second, the free energy of peptide adsorption is calculated by evaluating the ratio of the average probability density of the peptide in adsorbed to dissolved states. Third, the secondary structures of the adsorbed and dissolved peptide are calculated using the matrix method. Finally, the position-dependent diffusion coefficients are calculated by the forward-backward steered molecular dynamics simulation and used in solving the diffusion equation. Together, these computational techniques and results contribute important insights into the basic understanding of protein adsorption mechanisms on abiotic surfaces.