Understanding Molecular Simulation: From Algorithms to Applications
Understanding Molecular Simulation: From Algorithms to Applications
Numerical solutions of a master equation for protein folding kinetics
International Journal of Bioinformatics Research and Applications
Parallel solution of large-scale eigenvalue problem for master equation in protein folding dynamics
Journal of Parallel and Distributed Computing
Twin Removal in Genetic Algorithms for Protein Structure Prediction Using Low-Resolution Model
IEEE/ACM Transactions on Computational Biology and Bioinformatics (TCBB)
Proteins studied by computer simulations
MMCP'11 Proceedings of the 2011 international conference on Mathematical Modeling and Computational Science
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Understanding the mechanism that drives a protein into its unique, biologically active structure, and predicting this structure and the protein's corresponding function from knowledge about its amino acid sequence, is called the protein-folding problem. The inherent difficulties in solving experimentally a protein's tertiary structure only amplify the problem. Whereas it takes only hours to days to determine an amino acid sequence, for example, it would take months to years to discover its corresponding 3D shape by X-ray crystallography or nuclear magnetic resonance experiments. Equally challenging are experiments that explore folding process kinetics and dynamics. In short, efficient computational methods could help us tackle the protein-folding problem.