Funnel sculpting for in silico assembly of secondary structure elements of proteins

AUTOR(ES)

Fain, Boris

FONTE

National Academy of Sciences

RESUMO

We present a method for designing a funnel-shaped free-energy surface that reproducibly assembles secondary structure elements of proteins into their native conformations from a random extended configuration. Assuming a priori knowledge of secondary structure, our method can design a funnel-shaped surface for folding of α, β, and αβ structures individually. We design energy surfaces that fold up to five unrelated sequences with the same energy parameters. We develop a measure of the foldability of an energy landscape in silico and present an alternative way to view energy landscapes.

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