Coupled folding-binding versus docking: A lattice model study

Details Coupled folding-binding versus docking: A lattice model study Coupled folding-binding versus docking: A lattice model study

2003-12-30

arxiv.org/abs/q-bio/0312048v1

J. Chem. Phys. 120 (2004) 3983-3989

Biology

Quantitative Biology

Biomolecules

17 pages, 7 figures (to appear in J. Chem. Phys.)

Scientific paper

10.1063/1.1643900

Using a simple hydrophobic/polar protein model, we perform a Monte Carlo study of the thermodynamics and kinetics of binding to a target structure for two closely related sequences, one of which has a unique folded state while the other is unstructured. We obtain significant differences in their binding behavior. The stable sequence has rigid docking as its preferred binding mode, while the unstructured chain tends to first attach to the target and then fold. The free-energy profiles associated with these two binding modes are compared.

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