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Univesity of Turkish Aeronautical Association06070 Ankara, TurkeyPhone: + 90 312 342 8458-59E-mail: [email protected] Ph.D Thesis, Investigation of Biologically Important Small Molecules: Quantum Chemical andMolecular Dynamics Calculations ( 25 Aug 2010 ), Advisor: Prof. Dr. Sakir Erkoc Understanding the dynamics and properties of small bio-active molecules, Protein folding prob-lem, Simulation of self-assembled supramolecular systems, Simulation of cyclodextrins inclusioncomplexes Assistant Professor at Univesity of Turkish Aeronautical Association Post-doctoral researcher Bilkent University, UNAM Dept. of Chemical Engineering and Material Science , U. of California, Davis PhD, Dept. of Physics, Middle East Technical University BS, Department of Physics, Kahramanmaras Sutcu Imam University 1. E.D. Calisir, S. Erkoc, H. Yildirim, A. Kara, T.S. Rahman, M. Selvi, F. Erkoc, ”Theoret- ical Comparative Study of the Structure, Dynamics and Electronic Properties of Five AllyMolecules: Allicin, Methyl Propyl Disulfide (MPD), Allyl Methyl Sulfide (AMS), S-allyl cys-teine (SAC) and S-allyl mercaptocysteine (SAMC)”, E2006 APS March Meeting, March 13-17, 2006; Baltimore, MD, Abstract: C1.00067.
2. E.D. Calisir, S. Erkoc, ”Structural, electronic and QSAR properties of the cyflutrin molecule: A theoretical AM1 and PM3 treatment”, 3rd Humboldt Conference on Computational Chem-istry, June 24-28 2006; Varna, Bulgaria, Book of Abstracts, p. 110.
3. Feb 2-5 2007 1st Workshop on computer aided drug design & development, Koc University 1. S. Erkoc, H. Tezcan, E.D. Calisir , F. Erkoc, ”Synthesis of bis-formazan molecule and quan- tum chemical calculations”, Int. J. Pure and Appl. Chem. 1, 37(2006).
2. E.D. Calisir, S. Erkoc, H. Yildirim, A. Kara, T.S. Rahman, M. Selvi, F. Erkoc, ”Theoretical comparative study of the structure, dynamics and electronic properties of two Allyl molecules:S-allyl cysteine (SAC) and S-allyl mercaptocysteine (SAMC)”Int. J. Pure Appl. Chem. 1, 47(2006).
3. H. Yildirim, A. Kara, T.S. Rahman, E.D. Calisir , S. Erkoc, M. Selvi, F. Erkoc, ”Theoretical comparative study of the structure, dynamics and electronic properties of two Allyl molecules:Allicin, Methyl Propyl Disulfide (MPD) and Allyl Methyl Sulfide (AMS)”,Int. J. Pure Appl. Chem. 1, 171(2006).
4. E.D. Calisir and S. Erkoc, ”Structural and electronic properties of dipropyl sulfide: A theo- retical investigation”,Int. J. Mod. Phys. C 17, 1179(2006).
5. E.D. Calisir and S. Erkoc, ”Structural, electronic and QSAR properties of the cyfluthrin molecule: A theoretical AM1 and PM3 treatment” ,Int. J. Mod. Phys. C 17, 1391(2006).
6. E.D. Calisir , O.B. Malcioglu, S. Erkoc, ”Density functional theory investigation of 1- chloroborepin and propargyl benzene planar molecules”,Int. J. Pure Appl. Chem. 1, 509(2006).
7. N. Chakraborti, R. Jayakanth, S. Das, E.D. Calisir , S. Erkoc, ”Evolutionary and genetic algorithms applied to Li+ − C systems: Calculations using differential evolution and particleswarm algorithm”,J. Phase Equilibria and Diffusion 28, 140 (2007).
8. E.D.C. Tekin, F. Erkoc, I. Yildiz, S. Erkoc, ”Quantum chemical calculations of warfarin sodium, warfarin and its metabolites” , Commun. Comput. Phys. 4, 161(2008).
9. E.D. Tekin and S. Erkoc, ”Structural and electronic features of the ubiquinone and ubiquinol molecules: Molecular dynamics and quantum chemical treatments” , Molec.
10. A. Maass, E.D.Tekin, A. Schuller, A. Palazoglu, D. Reith, R. Faller ”Folding and unfolding characteristics of short beta strand peptides under different environmental conditions andstarting configurations” Biochimica et Biophysica Acta (BBA) - Proteins & Proteomics,

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