A Coarse-Grained Approach to Protein Design: Learning from Design to Understand Folding
- Author(s)
- Ivan Coluzza
- 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.
- Organisation(s)
- Computational and Soft Matter Physics
- Journal
- PLoS ONE
- Volume
- 6
- No. of pages
- 8
- ISSN
- 1932-6203
- DOI
- https://doi.org/10.1371/journal.pone.0020853
- Publication date
- 2011
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103002 Acoustics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/51ce4ac8-60a0-463c-be8c-d1fc66964e8e