Stretching simulation of an alpha-helical protein domain

By Markus Buehler1; Justin Riley1; Joo-Hyoung Lee; Jeffrey C Grossman2

1. Massachusetts Institute of Technology (MIT) 2. Massachusetts Institute of Technology

Uses steered molecular dynamics (SMD) to apply a tensile load to the ends of a molecule (such as an alpha-helical protein domain)

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Version 1.0w - published on 19 Mar 2015

doi:10.4231/D3M90241X cite this

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Abstract

Uses steered molecular dynamics (SMD) to apply a tensile load to the ends of a molecule (such as an alpha-helical protein domain)

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Python, NAMD

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Researchers should cite this work as follows:

  • Markus Buehler, Justin Riley, Joo-Hyoung Lee, Jeffrey C Grossman (2015), "Stretching simulation of an alpha-helical protein domain," https://nanohub.org/resources/stretchmol. (DOI: 10.4231/D3M90241X).

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Tags

  1. molecular dynamics (MD)
  2. nano/bio
  3. proteins
  4. python
  5. Scalable Molecular Dynamics (NAMD)