Close Search Advanced
Journals
Resources
About Us
Open Access

Coarse Grained Molecular Dynamics Simulation of Interaction Between Hemagglutinin Fusion Peptides and Lipid Bilayer Membranes

Coarse Grained Molecular Dynamics Simulation of Interaction Between Hemagglutinin Fusion Peptides and Lipid Bilayer Membranes
Preview
Add to basket

Year:    2010

Author:    Naveen K. Vaidya, Huaxiong Huang, Shu Takagi

Advances in Applied Mathematics and Mechanics, Vol. 2 (2010), Iss. 4 : pp. 430–450

Abstract

Microscopic level interaction between fusion-peptides and lipid bilayer membranes plays a crucial role in membrane fusion, a key step of viral infection. In this paper, we use coarse-grained molecular dynamics (CGMD) simulations to study the interaction between hemagglutinin fusion-peptides and phospholipid bilayer membranes. With CGMD, we are able to simulate the interaction of fusion peptides with a relatively large piece of membrane for a sufficiently long time period, which is necessary for a detailed understanding of the fusion process. A conformation of the peptide with a kink at the level of phosphate group is obtained, consistent with NMR and EPR studies. Our results show that the N-terminal segment of the peptide inserts more deeply into the membrane bilayer compared to the C-terminal segment, as observed in previous experiments. Our simulations also show that the presence of fusion peptides inside the membrane may cause bilayer thinning and lipid molecule disorder. Finally, our results reveal that peptides tend to aggregate, indicating cluster formation as seen in many experiments.

Submit Article

You do not have full access to this article.

Already a Subscriber? Sign in as an individual or via your institution

Journal Article Details

Publisher Name:    Global Science Press

Language:    English

DOI:    https://doi.org/10.4208/aamm.09-m0987

Advances in Applied Mathematics and Mechanics, Vol. 2 (2010), Iss. 4 : pp. 430–450

Published online:    2010-01

AMS Subject Headings:    Global Science Press

Copyright:    COPYRIGHT: © Global Science Press

Pages:    21

Keywords:   

Author Details

Naveen K. Vaidya

Huaxiong Huang

Shu Takagi

  1. Computational methods to study enveloped viral entry

    Tuerkova, Alzbeta | Kasson, Peter M.

    Biochemical Society Transactions, Vol. 49 (2021), Iss. 6 P.2527

    https://doi.org/10.1042/BST20210190 [Citations: 2]

  2. Line-Tension Controlled Mechanism for Influenza Fusion

    Risselada, Herre Jelger | Marelli, Giovanni | Fuhrmans, Marc | Smirnova, Yuliya G. | Grubmüller, Helmut | Marrink, Siewert Jan | Müller, Marcus | Poehlmann, Stefan

    PLoS ONE, Vol. 7 (2012), Iss. 6 P.e38302

    https://doi.org/10.1371/journal.pone.0038302 [Citations: 66]

  3. SAHBNET, an Accessible Surface-Based Elastic Network: An Application to Membrane Protein

    Dony, Nicolas | Crowet, Jean | Joris, Bernard | Brasseur, Robert | Lins, Laurence

    International Journal of Molecular Sciences, Vol. 14 (2013), Iss. 6 P.11510

    https://doi.org/10.3390/ijms140611510 [Citations: 8]

  4. Mechanics of membrane fusion/pore formation

    Fuhrmans, Marc | Marelli, Giovanni | Smirnova, Yuliya G. | Müller, Marcus

    Chemistry and Physics of Lipids, Vol. 185 (2015), Iss. P.109

    https://doi.org/10.1016/j.chemphyslip.2014.07.010 [Citations: 55]

  5. Multi-Scale Simulation of the Simian Immunodeficiency Virus Fusion Peptide

    Crowet, Jean-Marc | Parton, Daniel L. | Hall, Benjamin A. | Steinhauer, Sven | Brasseur, Robert | Lins, Laurence | Sansom, Mark S. P.

    The Journal of Physical Chemistry B, Vol. 116 (2012), Iss. 46 P.13713

    https://doi.org/10.1021/jp3027385 [Citations: 10]

  6. Characterization of Lipid–Protein Interactions and Lipid-Mediated Modulation of Membrane Protein Function through Molecular Simulation

    Muller, Melanie P. | Jiang, Tao | Sun, Chang | Lihan, Muyun | Pant, Shashank | Mahinthichaichan, Paween | Trifan, Anda | Tajkhorshid, Emad

    Chemical Reviews, Vol. 119 (2019), Iss. 9 P.6086

    https://doi.org/10.1021/acs.chemrev.8b00608 [Citations: 203]
  7. XFEM Fracture Analysis of Composites

    References

    2012

    https://doi.org/10.1002/9781118443378.refs [Citations: 0]

  8. Challenges of the Modeling Methods for Investigating the Interaction between the CNT and the Surrounding Polymer

    Rafiee, Roham | Rabczuk, Timon | Pourazizi, Reza | Zhao, Junhua | Zhang, Yancheng

    Advances in Materials Science and Engineering, Vol. 2013 (2013), Iss. P.1

    https://doi.org/10.1155/2013/183026 [Citations: 28]

  9. The Pathway to Membrane Fusion through Hemifusion

    Nikolaus, Jörg | Warner, Jason M. | O'Shaughnessy, Ben | Herrmann, Andreas

    2011

    https://doi.org/10.1016/B978-0-12-385891-7.00001-5 [Citations: 12]