Accurate Biomolecular Simulations Account for Electronic Polarization

@article{Melcr2019AccurateBS,
  title={Accurate Biomolecular Simulations Account for Electronic Polarization},
  author={Josef Melcr and J. Piquemal},
  journal={Frontiers in Molecular Biosciences},
  year={2019},
  volume={6}
}
  • Josef Melcr, J. Piquemal
  • Published 2019
  • Physics, Medicine
  • Frontiers in Molecular Biosciences
  • In this perspective, we discuss where and how accounting for electronic many-body polarization affects the accuracy of classical molecular dynamics simulations of biomolecules. While the effects of electronic polarization are highly pronounced for molecules with an opposite total charge, they are also non-negligible for interactions with overall neutral molecules. For instance, neglecting these effects in important biomolecules like amino acids and phospholipids affects the structure of… CONTINUE READING
    11 Citations

    Topics from this paper

    Polarisable force fields: what do they add in biomolecular simulations?
    • 8
    • PDF
    Advances in Molecular Dynamics Simulations and Enhanced Sampling Methods for the Study of Protein Systems
    • PDF

    References

    SHOWING 1-10 OF 157 REFERENCES
    Electronic continuum model for molecular dynamics simulations of biological molecules.
    • 73
    Accounting for electronic polarization in non-polarizable force fields.
    • 200
    • PDF
    Polarizable force fields for molecular dynamics simulations of biomolecules
    • 95
    Comparing reduced partial charge models with polarizable simulations of ionic liquids.
    • C. Schröder
    • Chemistry, Medicine
    • Physical chemistry chemical physics : PCCP
    • 2012
    • 143
    Electronic continuum model for molecular dynamics simulations.
    • 83
    • Highly Influential
    Polarizable Force Fields for Biomolecular Simulations: Recent Advances and Applications.
    • 50
    • PDF
    Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications
    • 258
    Special Issue on Polarization.
    • W. Jorgensen
    • Physics, Medicine
    • Journal of chemical theory and computation
    • 2007
    • 93
    Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields
    • 50
    AMOEBA+ Classical Potential for Modeling Molecular Interactions.
    • 20