Accurate Biomolecular Simulations Account for Electronic Polarization

  title={Accurate Biomolecular Simulations Account for Electronic Polarization},
  author={Josef Melcr and J. Piquemal},
  journal={Frontiers in Molecular Biosciences},
  • 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
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