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In-silico Folding of a Three Helix Protein and Characterization of Its Free-energy Landscape in an All-atom Forcefield by Herges, T.; Wenzel, W. is a scholarly article available to read on EtoBox.

What is In-silico Folding of a Three Helix Protein and Characterization of Its Free-energy Landscape in an All-atom Forcefield about?

We report the reproducible first-principles folding of the 40 amino acid, three-helix headpiece of the HIV accessory protein in a recently developed all-atom free-energy forcefield. Six of twenty simulations using an adapted basin-hopping method converged to better than 3 \AA backbone RMS deviation to the experimental structure. Using over 60,000 low-energy conformations of this protein, we constructed a decoy tree that completely characterizes its folding funnel.

Author

Herges, T.; Wenzel, W.

Published

2003

Language

EN