A coarse-grained approach to protein design: learning from design to understand folding.
basic_science · Level V
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- Record sourced from PubMed, PMID 21747930.
- Also identified by DOI 10.1371/journal.pone.0020853 and PMC identifier PMC3030183.
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Abstract
Computational studies have given a great contribution in building our current understanding of the complex behavior of protein molecules; nevertheless, a complete characterization of their free energy landscape still represents a major challenge. Here, we introduce a new coarse-grained approach that allows for an extensive sampling of the conformational space of a large number of sequences. We explicitly discuss its application in protein design, and by studying four representative proteins, we show that the method generates sequences with a relatively smooth free energy surface directed towards the target structures.