Computational Chemistry Laboratuvary
| Laboratory Name | Computational Chemistry Laboratuvary |
| Laboratory Responsible | Assoc. Professor Hatice CAN |
| Department | Chemistry |
| Telephone | +90 (262) 6053068 |
| Address | Gebze Institute of Technology, Faculty of Science, Chemistry Department, Muallimköy Campus, P.O.Box 141 Gebze-Kocaeli, 41400, TURKEY |
| General Information | Purpose: The aim of our computational chemistry studies is to solve chemical problems with the methods of theoretical chemistry. Goals: 1)Theoretical design of molecules which are used as sensor, PDT sensitizer, photoconductive materials 2) Exploring the self-assembly behaviour and morphology of oligomers and gels. 3) Investigations of the reaction mechanisms 4) Producing QSAR models Research interests: - Quantum chemical investigation of the interaction phthalocyanine molecules with volatile organic compounds - Computational protein engineering investigations - The investigations of self-assembly behaviours of oligomeric surfactants and gelators by Dissipative Particle Dynamic Simulations - Theoretical studies on the sensor, PDT sensitizor, photoconductive properties of phthalocyanine molecules - Exploring reaction mechnism: organic, photochemical - Molecular modelling of chiral separation mechanism - QSAR, QSRR studies. |
| Laboratory Staff | Research Assistant Fatma Aksakal (PhD student) İsmail Dülger (PhD student) Ömer Faruk Emirik (PhD student) |
| Applications | Molecular mechanics, semi-empirical and quantum mechanical calculations QSAR, molecular docking, MD simulations |
| Equipment | Sun Ultra40 wokstations Software used: Gaussian, Amsterdam Density Functional, Dragon, AutoDock Vina, Gromacs |
| Projects | “Elucidation of the interactions between volatile organic compounds (VOC) and differently prepeared phthalocyanine molecules using spectroscopy and quantum chemical calculations”, TUBITAK Projects. “The Quantum Chemical Study on Physicochemical and Photophysical Properties of Metallo-Phthalocyanines and Computer-Aided Design of New Metallo-Phthalocyanine Derivatives for PhotoDynamic Therapy of Cancer”, TUBITAK Projects. “Theroretical Investigations of Catalyst Behaviour of Substituted Iron Phthalocyanines in Oxidation of Aromatic Compounds”, BAP Project. |
