A complete and effective move set for simplified protein folding

  • Authors:
  • Neal Lesh;Michael Mitzenmacher;Sue Whitesides

  • Affiliations:
  • Mitsubishi Electric Research Laboratories, Cambridge, MA;Harvard University, Cambridge, MA;McGill University

  • Venue:
  • RECOMB '03 Proceedings of the seventh annual international conference on Research in computational molecular biology
  • Year:
  • 2003

Quantified Score

Hi-index 0.00

Visualization

Abstract

We present new lowest energy configurations for several large benchmark problems for the two-dimensional hydrophobic-hydrophilic model. We found these solutions with a generic implementation of tabu search using an apparently novel set of transformations that we call pull moves. Our experiments show that our algorithm can find these best solutions in 3 to 14 hours, on average. Pull moves appear quite effective and may also be useful for other local search algorithms for the problem. Additionally, we prove that pull moves are complete; that is, any pair of valid configurations are mutually reachable through a sequence of pull moves. Our implementation was developed with the Human-Guided Search (HuGS) middleware, which allows rapid development of interactive optimization systems.