A comparison of the electromechanical properties of structurally diverse proteins by molecular dynamics simulation |
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| Authors: | Asmaa A.A. Elsheshiny Alison E. Ashcroft |
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| Affiliation: | 1. School of Physics and Astronomy, University of Leeds, Leeds, UK.;2. Faculty of Science, Physics Department, Biophysics Group, Al-Azhar University, Nasr City, Egypt.;3. School of Molecular and Cellular Biology, University of Leeds, Leeds, UK.;4. Astbury Centre for Structural and Molecular Biology, University of Leeds, Leeds, UK. |
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| Abstract: | Proteins are subjected to electric fields both within the cell and during routine biochemical analysis. We have used atomistic molecular dynamics simulations to study conformational changes within three structurally diverse proteins subjected to high electric fields. At electric fields in excess of .5?V/nm, major structural changes were observed in all three proteins due to charge redistribution within the biomolecule. However, the electromechanical resilience was found to be highly dependent on the protein secondary structure, with α-helices showing a particularly high susceptibility to deformation by the applied electric field. |
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| Keywords: | molecular dynamics protein electrostatics |
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