Toward Prediction of Electrostatic Parameters for Force Fields That Explicitly Treat Electronic Polarization

Esther Heid, Markus Fleck, Payal Chatterjee, Christian Schroeder (Corresponding author), Alexander D. MacKerell

Publications: Contribution to journalArticlePeer Reviewed

Original languageEnglish
Pages (from-to)2460-2469
Number of pages10
JournalJournal of Chemical Theory and Computation
Volume15
Issue number4
DOIs
Publication statusPublished - Apr 2019

Austrian Fields of Science 2012

  • 104017 Physical chemistry
  • 102009 Computer simulation

Keywords

  • MONOVALENT IONS LI+
  • CONFORMATIONAL DEPENDENCE
  • ATOMIC CHARGES
  • SIMULATIONS
  • AUTOMATION
  • DYNAMICS
  • WATER
  • NA+
  • RB+
  • DNA

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