The importance of multipole moments when describing water and hydrated amino acid cluster geometry

Abstract

With a view to protein hydration modelling, optimized geometries of pure water clusters, hydrated serine and hydrated tyrosine clusters are compared systematically. Geometries predicted by multipole models according to the theory of Quantum Chemical Topology and by point charge models are contrasted with ab initio geometries obtained at the B3LYP/aug-cc-pVDZ level of theory. The performance of popular point charge models such as AMBER, CHARMM, OPLS, MMFF, TAFF and TIP4P is scrutinized.

Keywords:

• quantum chemical topology
• atoms in molecules
• force field
• multipole moments
• point charge
• water
• clusters
• amino acid
• AMBER
• CHARMM
• OPLS
• TAFF
• MMFF
• TIP4P
• ab initio

Notes

¹Currently at Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland.

Additional information

Notes on contributors

Michael Devereux1

1Currently at Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland.