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Updated: Jul 17, 2026

Analyzing Protein Architectures and Protein-Ligand Complexes by Integrative Structural Mass Spectrometry
07:33

Analyzing Protein Architectures and Protein-Ligand Complexes by Integrative Structural Mass Spectrometry

Published on: October 15, 2018

Equilibration of experimentally determined protein structures for molecular dynamics simulation.

Emily B Walton1, Krystyn J Vanvliet

  • 1Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|February 7, 2007
PubMed
Summary

Determining molecular dynamics simulation equilibration time is crucial for accurate biomolecular modeling. This study introduces a novel Normal Mode Analysis-based protocol for objective and efficient identification of the true equilibration time, saving computational resources.

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