A Coarse-Grained Approach to Protein Design: Learning from Design to Understand Folding

Autor(en)

Ivan Coluzza

Abstrakt

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(en)

Computergestützte Physik und Physik der Weichen Materie

Journal

PLoS ONE

Band

6

Anzahl der Seiten

8

ISSN

1932-6203

DOI

https://doi.org/10.1371/journal.pone.0020853

Publikationsdatum

2011

Peer-reviewed

Ja

ÖFOS 2012

103002 Akustik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/51ce4ac8-60a0-463c-be8c-d1fc66964e8e