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Title: Study of lysozyme mobility and binding free energy during adsorption on a graphene surface

Understanding protein adsorption is a key to the development of biosensors and anti-biofouling materials. Hydration essentially controls the adsorption process on hydrophobic surfaces, but its effect is complicated by various factors. Here, we present an ideal model system to isolate hydration effects—lysozyme adsorption on a flat hydrophobic graphene surface. Our all-atom molecular dynamics and molecular-mechanics/Poisson-Boltzmann surface area computation study reveal that lysozyme on graphene displays much larger diffusivity than in bulk water. Protein's hydration free energy within the first hydration shell is dominated by the protein-water electrostatic interactions and acts as an energy barrier for protein adsorption. On the other hand, the surface tension, especially that from the hydrophobic graphene, can effectively weaken the barrier to promote adsorption.
Authors:
 [1] ; ;  [2]
  1. Flintridge Preparatory School, La Canada Flintridge, California 91011 (United States)
  2. Dan F. Smith Department of Chemical Engineering, Lamar University, Beaumont, Texas 77710 (United States)
Publication Date:
OSTI Identifier:
22398911
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 106; Journal Issue: 15; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ADSORPTION; BIOLOGICAL FOULING; CARRIER MOBILITY; DIFFUSION BARRIERS; FREE ENERGY; GRAPHENE; HYDRATION; LYSOZYME; MOLECULAR DYNAMICS METHOD; SURFACE AREA; SURFACE TENSION; SURFACES; WATER