The importance of multipole moments when describing water and hydrated amino acid cluster geometry
| Autor: | Paul L. A. Popelier, Majeed S. Shaik, Michael Devereux |
|---|---|
| Rok vydání: | 2008 |
| Předmět: |
Quantum chemical
Physics::Biological Physics Quantitative Biology::Biomolecules OPLS Chemistry Point particle Atoms in molecules Biophysics Ab initio Thermodynamics Condensed Matter Physics Force field (chemistry) Physics::Atomic and Molecular Clusters Cluster (physics) Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics Multipole expansion Molecular Biology |
| Zdroj: | Molecular Physics. 106:1495-1510 |
| ISSN: | 0026-8976 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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