Inside Cover, Volume 33, Issue 31
Article first published online: 18 OCT 2012
Copyright © 2012 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 33, Issue 31, pages iii–iv, 5 December 2012
How to Cite
(2012), Inside Cover, Volume 33, Issue 31. J. Comput. Chem., 33: iii–iv. doi: 10.1002/jcc.23172
- Issue published online: 18 OCT 2012
- Article first published online: 18 OCT 2012
- Cited By
The cover picture shows a new method for generating protein loop variants using a complete library of polypeptides from the PDB, which are addressable using their geometric properties. This way it is possible to insert geometrically fitting and protein-like loops at high speed. As presented on page 2483 by Michael D. Tyka, Kenneth Jung, and David Baker, this algorithm is part of a larger hierarchical workflow, incorporating fast structure evaluators and can be parallelized on supercomputers with up to 128,000 compute cores with near perfect efficiency. Using this enhanced sampling power previously invisible deficiencies in the Rosetta force field are uncovered and an extensive decoy training set for optimizing and testing force fields is created.