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BIO 441E
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Course Information
Course Name
Turkish
Biyolojik Sistemlerde Modelleme
English
Modelling in Biological System
Course Code
BIO 441E
Credit
Lecture
(hour/week)
Recitation
(hour/week)
Laboratory
(hour/week)
Semester
-
3
3
-
-
Course Language
English
Course Coordinator
Bülent Balta
Course Objectives
1 - To teach the basics of the quantum mechanics and molecular mechanics methods
2 - To model the structures and reactions of small molecules of biological importance using quantum methods
3 - To study the structures and dynamics of biological macromolecules using molecular dynamics simulations
Course Description
Basic concepts of quantum mechanics; application of quantum mechanics to molecular systems (semi empirical, ab initio, DFT methods); molecular mechanics methods, molecular dynamics simulations, Monte Carlo simulation, conformational analysis, calculation of the geometries and energies of stable molecules and transition structures
Course Outcomes
1 - Various geometry optimization algorithms
2 - Basics of the quantum mechanics
3 - Semi empirical, ab initio, DFT methods
4 - Calculation of the structures, reaction energies, activation energies in molecular systems
5 - Calculation of the molecular properties such as IR frequencies and charge distributions
6 - Basics of molecular mechanics methods
7 - Studying conformational behaviors of proteins using molecular dynamics simulations
8 - Monte Carlo simulations
Pre-requisite(s)
BIO 341 MIN DD
veya BIO 341E MIN DD
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