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Iterative refinement of a continuum solvent model for the simulation of protein structure and dynamics

Friday, November 08, 2013 — Poster Session IV

2:00 p.m. – 4:00 p.m.

FAES Academic Center (Upper-Level Terrace)




  • PJ Steinbach


Refinements have been made to a continuum solvent model based on screened Coulomb potentials (SCP-ISM) for use in computer simulations of peptides and proteins. The simulated energy landscapes of four peptides/”mini-proteins” of known structure have been explored and iteratively modified so as to distinguish native-like conformations from the many misfolded alternatives, simultaneously for all four systems. Using the energy function obtained, native-like conformations were then “predicted” for two additional peptides of known structure. The refinement protocol, folding simulations, and the functional form of the energy function will be discussed.

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