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  How proteins open fusion pores: insights from molecular simulations

Risselada, H. J., & Grubmüller, H. (2021). How proteins open fusion pores: insights from molecular simulations. European Biophysics Journal, 50(2), 279-293. doi:10.1007/s00249-020-01484-3.

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 Creators:
Risselada, H. J.1, Author           
Grubmüller, H.1, Author           
Affiliations:
1Department of Theoretical and Computational Biophysics, MPI for biophysical chemistry, Max Planck Society, ou_578631              

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Free keywords: Toroidal; Stalk; Pore; Nano dics; Free energy
 Abstract: Fusion proteins can play a versatile and involved role during all stages of the fusion reaction. Their roles go far beyond forcing the opposing membranes into close proximity to drive stalk formation and fusion. Molecular simulations have played a central role in providing a molecular understanding of how fusion proteins actively overcome the free energy barriers of the fusion reaction up to the expansion of the fusion pore. Unexpectedly, molecular simulations have revealed a preference of the biological fusion reaction to proceed through asymmetric pathways resulting in the formation of, e.g., a stalk-hole complex, rim-pore, or vertex pore. Force-field based molecular simulations are now able to directly resolve the minimum free-energy path in protein-mediated fusion as well as quantifying the free energies of formed reaction intermediates. Ongoing developments in Graphics Processing Units (GPUs), free energy calculations, and coarse-grained force-fields will soon gain additional insights into the diverse roles of fusion proteins.

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Language(s): eng - English
 Dates: 2020-12-192021-03
 Publication Status: Published in print
 Pages: -
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 Rev. Type: Peer
 Identifiers: DOI: 10.1007/s00249-020-01484-3
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Funding program : SFB 803
Funding organization : DFG

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Title: European Biophysics Journal
Source Genre: Journal
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Pages: - Volume / Issue: 50 (2) Sequence Number: - Start / End Page: 279 - 293 Identifier: -