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Relevance of the Speed and Direction of Pulling in Simple Modular Proteins.

Publication ,  Journal Article
Plata, CA; Scholl, ZN; Marszalek, PE; Prados, A
Published in: Journal of chemical theory and computation
June 2018

A theoretical framework capable of predicting the first unit that unfolds in pulled modular proteins has been recently introduced, for "fast enough" pulling velocities. Within this picture, we investigate the unfolding pathway in a chain of identical units and predict that the module closest to the pulled end opens first. Steered molecular dynamics of a simple construct, specifically a chain composed of two coiled-coil motives, shows that this is indeed the case. Notwithstanding, the unfolding behavior strongly depends on the terminus (C or N) from which this homopolyprotein is pulled. Therefore, anisotropic features are revealed and seem to play an important role for the observed unfolding pathway.

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Published In

Journal of chemical theory and computation

DOI

EISSN

1549-9626

ISSN

1549-9618

Publication Date

June 2018

Volume

14

Issue

6

Start / End Page

2910 / 2918

Related Subject Headings

  • Proteins
  • Protein Unfolding
  • Optical Tweezers
  • Molecular Dynamics Simulation
  • Microscopy, Atomic Force
  • Maltose-Binding Proteins
  • Chemical Physics
  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 0803 Computer Software
 

Citation

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Plata, C. A., Scholl, Z. N., Marszalek, P. E., & Prados, A. (2018). Relevance of the Speed and Direction of Pulling in Simple Modular Proteins. Journal of Chemical Theory and Computation, 14(6), 2910–2918. https://doi.org/10.1021/acs.jctc.8b00347
Plata, Carlos A., Zackary N. Scholl, Piotr E. Marszalek, and Antonio Prados. “Relevance of the Speed and Direction of Pulling in Simple Modular Proteins.Journal of Chemical Theory and Computation 14, no. 6 (June 2018): 2910–18. https://doi.org/10.1021/acs.jctc.8b00347.
Plata CA, Scholl ZN, Marszalek PE, Prados A. Relevance of the Speed and Direction of Pulling in Simple Modular Proteins. Journal of chemical theory and computation. 2018 Jun;14(6):2910–8.
Plata, Carlos A., et al. “Relevance of the Speed and Direction of Pulling in Simple Modular Proteins.Journal of Chemical Theory and Computation, vol. 14, no. 6, June 2018, pp. 2910–18. Epmc, doi:10.1021/acs.jctc.8b00347.
Plata CA, Scholl ZN, Marszalek PE, Prados A. Relevance of the Speed and Direction of Pulling in Simple Modular Proteins. Journal of chemical theory and computation. 2018 Jun;14(6):2910–2918.
Journal cover image

Published In

Journal of chemical theory and computation

DOI

EISSN

1549-9626

ISSN

1549-9618

Publication Date

June 2018

Volume

14

Issue

6

Start / End Page

2910 / 2918

Related Subject Headings

  • Proteins
  • Protein Unfolding
  • Optical Tweezers
  • Molecular Dynamics Simulation
  • Microscopy, Atomic Force
  • Maltose-Binding Proteins
  • Chemical Physics
  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 0803 Computer Software