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A computational method for rapid prediction of amyloid beta-fibril structures
A computational method for rapid prediction of amyloid beta-fibril structures
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Abstract
Amyloid-like fibrils are important in diseases such as Alzheimer’s disease and Parkinson’s disease, and are also a common instability in peptide and protein drug products. Despite their importance, experimental structures of amyloid-like fibrils in atomistic detail are rare. To address this limitation, we have developed a novel, rapid computational method to predict amyloid-like fibril structures (Fibpredictor). The method combines b-sheet model building, b-sheet replication and symmetry operations with side-chain prediction and statistical scoring functions.
The method is fully described in Tabatabaei Ghomi, H., Topp, E.M. & Lill, M.A. Journal of Molecular Modeling (2016) 22: 206. doi:10.1007/s00894-016-3066-1 . Please cite this reference if you use the tool.
References
Hamed Tabatabaei Ghomi., Elizabeth M. Topp, and Markus A. Lill, "Fibpredictor: A computational method for rapid prediction of amyloid β-fibril structures" Journal of Molecular Modeling (2016) 22: 206. doi:10.1007/s00894-016-3066-1
Hamed Tabatabaei Ghomi, Jared J. Thompson, and Markus A. Lill. "Are distance-dependent statistical potentials considering three interacting bodies superior to two-body statistical potentials for protein structure prediction?." Journal of bioinformatics and computational biology 12.05 (2014).
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Hamed Tabatabaei Ghomi., Elizabeth M. Topp, and Markus A. Lill, "Fibpredictor: A computational method for rapid prediction of amyloid β-fibril structures" Journal of Molecular Modeling (2016) 22: 206. doi:10.1007/s00894-016-3066-1