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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: | A Simple Additive Potential Model for Simulating Hydrogen Peroxide in Chemical and Biological Systems | ||||
| Authors: | Esam A Orabi | ||||
| Link: | https://pubmed.ncbi.nlm.nih.gov/29630362/ | ||||
| DOI: | 10.1021/acs.jctc.8b00246 | ||||
| Publication: | Journal of chemical theory and computation | ||||
| Keywords: | |||||
| PMID: | 29630362 | Category: | J Chem Theory Comput | Date Added: | 2019-05-31 |
| Dept Affiliation: |
CERMM
1 Center for Research in Molecular Modeling (CERMM), Quebec Network for Research on Protein Function, Engineering, and Applications (PROTEO), and Department of Chemistry and Biochemistry , Concordia University , 7141 Sherbrooke Street West , Montréal , Québec H4B 1R6 , Canada. |
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Description: |
Hydrogen peroxide (H(2)O(2)) has numerous industrial, environmental, medical, cosmetic, and biological applications. Given its importance, we provide a simple model as an alternative to experiment for studying the properties of pure liquid H(2)O(2) and its concentrated aqueous solutions, which are hazardous, and for understanding the biological roles of H(2)O(2) at the molecular level. A four-site additive model is calibrated for H(2)O(2) based on the ab initio and experimental properties of the... |
