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NMR-Based Protein Potentials


  • 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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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.