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Course Information

Course Name
Turkish Hesaplamalı Kimyada Hibrit Yöntemler
English Hybrid Meth.in Comput.Chemi.
Course Code
HBM 632E Credit Lecture
Semester -
3 3 - -
Course Language English
Course Coordinator Fethiye Aylin Sungur
Fethiye Aylin Sungur
Course Objectives 1. To introduce frequently used hybrid methods in Computational Chemistry.
2. To teach the application areas of the hybrid molecular modeling methods.
3. To gain the skills required for the applications.
4. To give the basic information required to interpret the computational results.
5. To teach how to compare the computational results with experimental data.
Course Description Molecular Modelling in Biological Systems, Force Fields and Minimization Methods, Quantum Mechanics in Hybrid Methods, Hybrid Modelling Methods , QM/MM with Subtractive Methods, QM/MM with Additive Methods, NMR Shielding Calculations, QM/MM: Recent Studies in Literature, Statistical Thermodynamics and Ensembles, Free Energy Perturbation, Umbrella Sampling and Histogram Methods, Metadynamics, Semi-Empirical Born–Oppenheimer Molecular Dynamics (SEBOMD), QM/MM/MD: Recent Studies in Literature
Course Outcomes 1. Be able to understand Molecular Mechanics/Quantum Mechanics and Molecular Simulation methods as foundation of hybrid methods and their application areas
2. Be able to understand QM/MM hybrid method and its application areas
3. Be able to learn calculation of free energies with different techniques
4. Be able to understand QM/MM/MD hybrid method and its application areas
5. Be able to select and apply the appropriate method for the solution of a chemical problem
6. Be able to compare and interpret the computational results with the experimental data.
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