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A Coarse-grained Potential for Fold Recognition and Molecular Dynamics Simulations of Proteins by Peter Májek; Ron Elber is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.

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## Abstract A coarse‐grained potential for protein simulations and fold ranking is presented. The potential is based on a two‐point model of individual amino acids and a specific implementation of hydrogen bonding. Parameters are determined for distance dependent pair interactions, pseudo bonds, angles, and torsions. A scaling factor for a hydrogen bonding term is also determined. Iterative sampling for 4867 proteins reproduces distributions of internal coordinates and distances observed in the Protein Data Bank. The adjustment of the potential and resampling are in the spirit of the generalized ensemble approach. No native structure information (e.g., secondary structure) is used in the calculation of the potential or in the simulation of a particular protein. The potential is subject to two tests as follows: (i) simulations of 956 globular proteins in the neighborhood of their native folds (these proteins were not used in the training set) and (ii) discrimination between native and decoy structures for 2470 proteins with 305,000 decoys and the “Decoys ‘R’ Us” dataset. In the first test, 58% of tested proteins stay within 5 Å from the native fold in Molecular Dynamics simulations

Who reads A Coarse-grained Potential for Fold Recognition and Molecular Dynamics Simulations of Proteins?

Author

Peter Májek; Ron Elber

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); Wiley-Liss Inc; Wiley (ISSN 0887-3585)

Published

2009

Language

EN

Field

Biochemistry, Genetics and Molecular Biology (Life Sciences)