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ProtSA: a web application for calculating sequence specific protein solvent accessibilities in the unfolded ensemble |
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| Authors: | Jorge Estrada Pau Bernadó Martin Blackledge Javier Sancho |
| Affiliation: | 1. Departamento de Bioquímica y Biología Molecular y Celular, Facultad de Ciencias, Universidad de Zaragoza, 50009, Zaragoza, Spain 2. Biocomputation and Physics of Complex Systems Institute (BIFI), Universidad de Zaragoza, 50009, Zaragoza, Spain 3. Biomolecular NMR, Institute for Research in Biomedicine, Parc Científic de Barcelona, 08028, Barcelona, Spain 4. Institut de Biologie Structurale Jean-Pierre Ebel, 38027, Grenoble, France |
| Abstract: | BackgroundThe stability of proteins is governed by the heat capacity, enthalpy and entropy changes of folding, which are strongly correlated to the change in solvent accessible surface area experienced by the polypeptide. While the surface exposed in the folded state can be easily determined, accessibilities for the unfolded state at the atomic level cannot be obtained experimentally and are typically estimated using simplistic models of the unfolded ensemble. A web application providing realistic accessibilities of the unfolded ensemble of a given protein at the atomic level will prove useful. |
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