A gradient-directed Monte Carlo approach for protein design.

Journal Article (Journal Article)

We develop a new global optimization strategy, gradient-directed Monte Carlo (GDMC) sampling, to optimize protein sequence for a target structure using RosettaDesign. GDMC significantly improves the sampling of sequence space, compared to the classical Monte Carlo search protocol, for a fixed backbone conformation as well as for the simultaneous optimization of sequence and structure. As such, GDMC sampling enhances the efficiency of protein design.

Full Text

Duke Authors

Cited Authors

  • Hu, X; Hu, H; Beratan, DN; Yang, W

Published Date

  • August 2010

Published In

Volume / Issue

  • 31 / 11

Start / End Page

  • 2164 - 2168

PubMed ID

  • 20186860

Electronic International Standard Serial Number (EISSN)

  • 1096-987X

International Standard Serial Number (ISSN)

  • 0192-8651

Digital Object Identifier (DOI)

  • 10.1002/jcc.21506


  • eng