Combining Coarse-Grained Protein Models with Replica-Exchange All-Atom Molecular Dynamics
Abstract
We describe a combination of all-atom simulations with CABS, a well-established coarse-grained protein modeling tool, into a single multiscale protocol. The simulation method has been tested on the C-terminal beta hairpin of protein G, a model system of protein folding. After reconstructing atomistic details, conformations derived from the CABS simulation were subjected to replica-exchange molecular dynamics simulations with OPLS-AA and AMBER99sb force fields in explicit solvent. Such a combination accelerates system convergence several times in comparison with all-atom simulations starting from the extended chain conformation, demonstrated by the analysis of melting curves, the number of native-like conformations as a function of time and secondary structure propagation. The results strongly suggest that the proposed multiscale method could be an efficient and accurate tool for high-resolution studies of protein folding dynamics in larger systems.
Cite
@article{arxiv.1308.2388,
title = {Combining Coarse-Grained Protein Models with Replica-Exchange All-Atom Molecular Dynamics},
author = {Jacek Wabik and Sebastian Kmiecik and Dominik Gront and Maksim Kouza and Andrzej Kolinski},
journal= {arXiv preprint arXiv:1308.2388},
year = {2013}
}
Comments
12 pages, 4 figures