We thank Hugh Nymeyer for helpful discussions and Stephan Grzesiek for providing the NMR data of GB1. This work was supported by the National Science Foundation (grant MCB-0918362).
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Communication
NMR-Based Protein Potentials†
Article first published online: 16 AUG 2010
DOI: 10.1002/anie.201001898
Copyright © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Issue
Angewandte Chemie International Edition
Volume 49, Issue 38, pages 6778–6780, September 10, 2010
Additional Information
How to Cite
Li, D.-W. and Brüschweiler, R. (2010), NMR-Based Protein Potentials. Angew. Chem. Int. Ed., 49: 6778–6780. doi: 10.1002/anie.201001898
- †
Publication History
- Issue published online: 14 JUL 2010
- Article first published online: 16 AUG 2010
- Manuscript Revised: 24 JUN 2010
- Manuscript Received: 30 MAR 2010
Funded by
- National Science Foundation. Grant Number: MCB-0918362
Keywords:
- conformation analysis;
- molecular dynamics;
- NMR spectroscopy;
- proteins;
- structural dynamics
Speed training: A highly efficient screening of new potentials against the parent molecular dynamics (MD) trajectories of trial proteins provides a greater than 105-fold increase in the speed of the analysis by using a re-weighting scheme guided by experimental NMR data for proteins, thereby improving the accuracy of computer simulations of proteins.