Files and links (1)
Accepted (AM)Open Access (License Unspecified), Open
Journal article
Interactions between Phosphate and Water in Solution: A Natural Bond Orbital Based Analysis in a QM/MM Framework
The journal of physical chemistry. B, v 111(16), pp 3999-4002
26 Apr 2007
PMID: 17391023
Abstract
The natural bond orbital (NBO) and natural energy decomposition analysis (NEDA) calculations are used to analyze the interaction between mono-methyl phosphate-ester (MMP) and its solvation environment in a combined quantum mechanical/molecular mechanical (QM/MM) framework. The solute−solvent configurations are generated using a specific parametrization of the self-consistent-charge density functional tight-binding (SCC-DFTB) model for the MMP and TIP3P for water. The NBO and NEDA calculations are done with several QM/MM partitioning schemes with HF/6-31+G** as the QM level. Regardless of the size of the QM region, a notable amount of charge transfer is observed between MMP and the neighboring water molecules and the charge-transfer interactions are, in the NEDA framework, as important as the electric (electrostatic and polarization) components. This work illustrates that NBO based analyses are effective tools for probing intermolecular interactions in condensed phase systems.
Metrics
Details
- Title
- Interactions between Phosphate and Water in Solution: A Natural Bond Orbital Based Analysis in a QM/MM Framework
- Creators
- Yang Yang - University of Wisconsin–MadisonQiang Cui - University of Wisconsin–Madison
- Publication Details
- The journal of physical chemistry. B, v 111(16), pp 3999-4002
- Publisher
- American Chemical Society
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemistry
- Web of Science ID
- WOS:000245797700001
- Scopus ID
- 2-s2.0-34248324902
- Other Identifier
- 991021874714204721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Web of Science research areas
- Chemistry, Physical