Modelling of lysozyme binding to a cation exchange surface at atomic detail: the role of flexibility.

ABSTRACT: Different approaches were made to predict the adsorbed orientation based on rigid, flexible, or a mixture of both models. To determine the role of flexibility during adsorption, the orientation of lysozyme adsorbed to a negatively charged ligand surface was predicted by a rigid and a flexible model based on two differing protein structures at atomic resolution. For the rigid model, the protein structures were placed at different distances from the ligand surface and the electrostatic interaction energy was calculated for all possible orientations. The results were compared to a flexible model where the binding to the ligand surface was modeled by multiple molecular dynamics simulations starting with 14 initial orientations. Different aspects of the adsorption process were not covered by th

SUBMITTER: Steudle A 

PROVIDER: S-EPMC3123928 | biostudies-literature | 2011 Jun

REPOSITORIES: biostudies-literature