Rosemary Braun, Mehmet Sarikaya, and Klaus Schulten.
Genetically engineered gold-binding polypeptides: Structure
prediction and molecular dynamics.
Journal of Biomaterials Science, 13:747-758, 2002.
BRAU2002
The biological control of inorganic crystal formation,
morphology and assembly is of interest to biologists
and biotechnologists studying hard tissue growth and
regeneration, as well as to materials scientists using
biomimetic approaches for control of inorganic material
fabrication and assembly. Biomimetics requires an
accurate understanding of natural mechanisms at the
molecular level. Such understanding can be derived
from the use of metal surfaces to study surface
recognition by proteins together with combinatorial
genetics techniques for selection of suitable peptides.
Polymerization of these peptides produces engineered
polypeptides large enough to encode their own
folding information with low structural complexity while
enhancing binding affinity to surfaces. The low
complexity of such polypeptides can aid in analyses
leading to modeling and eventual manipulation of the
structure of the folded polypeptide. Here we present
structure predictions for gold-binding protein
sequences, originally selected by combinatorial
techniques. Molecular dynamics simulations lasting 5
ns were carried out using solvated polypeptides at the
gold surface to assess the dynamics of the binding
process and the effects of surface topography on the
specifficity of protein binding.
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