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A coarse-grained approach to protein design: learning from design to understand folding.

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.

SUBMITTER: Coluzza I

PROVIDER: S-EPMC3128589 | biostudies-literature | 2011

REPOSITORIES: biostudies-literature

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A coarse-grained approach to protein design: learning from design to understand folding.

Coluzza Ivan I

PloS one 20110701 7

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 ...[more]

PMID: 21747930

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