Metadynamic metainference: Convergence towards force field independent structural ensembles of a disordered peptide

J Chem Phys. 2017 Apr 28;146(16):165102. doi: 10.1063/1.4981211.

Abstract

Metadynamic metainference has been recently introduced as a theoretical framework to determine structural ensembles by combining and weighting their noise multiple sources of experimental data with molecular mechanics force fields and metadynamics simulations. Here we build upon these initial developments to further extend and streamline the computational approach. We also show that metadynamic metainference can actually determine a structural ensemble for a disordered peptide that is essentially independent from the employed force field. We further show that it is possible to use a very computationally efficient implicit solvent force field in the place of very expensive state-of-the-art explicit solvent ones without a significant loss in accuracy.

MeSH terms

  • Amino Acid Sequence
  • Bayes Theorem*
  • Models, Chemical*
  • Molecular Dynamics Simulation
  • Nuclear Magnetic Resonance, Biomolecular
  • Oligopeptides / chemistry
  • Peptides / chemistry*
  • Protein Conformation

Substances

  • Oligopeptides
  • Peptides