Hanae Haouari

Ph.D., Physical Chemistry, The City University of New York, New York. (CUNY)

MA, Chemistry, City College Of New York, New York (CCNY)

BS, Chemistry, Mohammed V University, Rabat, Morocco

RESEARCH INTERESTS
Our research interest is in the area of computational chemistry. The area of computational chemistry involves the following topics: quantum mechanics, molecular mechanics, minimization, simulations, conformational analysis and other computer-based methods for understanding and most importantly predicting the behavior of a molecular system, reactivity, precise structure, electronic, energetics, kinetics and thermodynamics. We are investigating different type of compounds e.g., sulfonamides, quinolones which are important class of antibiotic drugs. We are currently investigating curcumin which is an anti-inflammatory molecule in the turmeric root. Studies found that consumption of curcumin might reduce Alzheimer’s disease. We are investigating the properties and reactivity of curcumin through different theoretical calculations. We are carrying a series of calculations necessary to predict the reactivity of curcumin in a different environment and with different metals ions, i.e., Al3+, Cu2+, Fe2+ etc... The theoretical methods that we are using may be divided into four distinct classes: ab initio Hartree Fock methods, ab initio correlated methods, density functional methods, and semi-empirical methods. Within each method used, many variations may occur, for instance, variations in basis set, method and level of inclusions of electrons correlations for ab initio methods, choice of functional and basis set for density functional methods, and for semi-empirical models, details of parametrization. The programs used for our calculations are: Gaussian 16 and Gauss View as graphic peripheral.