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PubMed Publications| Keyword search (4,164 papers available) |  |
"Esam A Orabi" Authored Publications:
| Title | Authors | PubMed ID | |
|---|---|---|---|
| 1 | Polarizable Interaction Model for Liquid, Supercritical, and Aqueous Ammonia | Esam A Orabi | 26583551 CERMM |
| 2 | Molecular Dynamics Investigation of Alkali Metal Ions in Liquid and Aqueous Ammonia | Esam A Orabi | 26583725 CERMM |
| 3 | Simulation of Liquid and Supercritical Hydrogen Sulfide and of Alkali Ions in the Pure and Aqueous Liquid | Esam A Orabi | 26588292 CERMM |
| 4 | Cation-π and π-π Interactions in Aqueous Solution Studied Using Polarizable Potential Models | Esam A Orabi | 26592880 CERMM |
| 5 | Cation-π Interactions between Quaternary Ammonium Ions and Amino Acid Aromatic Groups in Aqueous Solution | Esam A Orabi | 29397727 CERMM |
| 6 | Modeling Protein S-Aromatic Motifs Reveals Their Structural and Redox Flexibility | Esam A Orabi | 29533644 CERMM |
| 7 | A Simple Additive Potential Model for Simulating Hydrogen Peroxide in Chemical and Biological Systems | Esam A Orabi | 29630362 CERMM |
| Title: | Cation-π and π-π Interactions in Aqueous Solution Studied Using Polarizable Potential Models | ||||
| Authors: | Esam A Orabi | ||||
| Link: | https://pubmed.ncbi.nlm.nih.gov/26592880/ | ||||
| DOI: | 10.1021/ct200569x | ||||
| Publication: | Journal of chemical theory and computation | ||||
| Keywords: | |||||
| PMID: | 26592880 | Category: | Date Added: | 2015-11-24 | |
| Dept Affiliation: |
CERMM
1 Department of Chemistry and Biochemistry and Centre for Research in Molecular Modeling, Concordia University , Montréal, Québec H4B 1R6, Canada. |
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Description: |
Polarizable potential models for the interaction of Li(+), Na(+), K(+), and NH4(+) ions with benzene are parametrized based on ab initio quantum mechanical calculations. The models reproduce the ab initio complexation energies and potential energy surfaces of the cation-p dimers. They also reproduce the cooperative behavior of "stacked", cation-p-p trimers and the anticooperative behavior of "sandwiched", p-cation-p trimers. The NH4(+) model is calibrated to reproduce the energy of the... |
