Constraint-based Local Move Definitions for Lattice Protein Models Including Side Chains

Computer Science – Computational Engineering – Finance – and Science

Scientific paper

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Published in Proceedings of the Fifth Workshop on Constraint Based Methods for Bioinformatics (WCB09), 2009, 10 pages

Scientific paper

The simulation of a protein's folding process is often done via stochastic local search, which requires a procedure to apply structural changes onto a given conformation. Here, we introduce a constraint-based approach to enumerate lattice protein structures according to k-local moves in arbitrary lattices. Our declarative description is much more flexible for extensions than standard operational formulations. It enables a generic calculation of k-local neighbors in backbone-only and side chain models. We exemplify the procedure using a simple hierarchical folding scheme.

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