Limiting assumptions in molecular modeling: Electrostatics

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Abstract

Molecular mechanics attempts to represent intermolecular interactions in terms of classical physics. Initial efforts assumed a point charge located at the atom center and coulombic interactions. It is been recognized over multiple decades that simply representing electrostatics with a charge on each atom failed to reproduce the electrostatic potential surrounding a molecule as estimated by quantum mechanics. Molecular orbitals are not spherically symmetrical, an implicit assumption of monopole electrostatics. This perspective reviews recent evidence that requires use of multipole electrostatics and polarizability in molecular modeling.

Original languageEnglish
Pages (from-to)107-114
Number of pages8
JournalJournal of Computer-Aided Molecular Design
Volume27
Issue number2
DOIs
StatePublished - Feb 2013

Keywords

  • AMOEBA
  • Affinity prediction
  • Dipole
  • Electrostatics
  • Multipole
  • Polarizability
  • Quadrupole
  • Structure-based drug design

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