CHEM429 SIMULATION TECHNIQUES IN THEORETICAL CHEMISTRY
| Course Code: | 2340429 |
| METU Credit (Theoretical-Laboratory hours/week): | 3 (2.00 - 2.00) |
| ECTS Credit: | 7.5 |
| Department: | Chemistry |
| Language of Instruction: | English |
| Level of Study: | Undergraduate |
| Course Coordinator: | Assist.Prof.Dr EROL YILDIRIM |
| Offered Semester: | Spring Semesters. |
Course Objectives
The aim of the lecture is to provide a theoretical and practical understanding of some of the main methods in molecular modelling. From the accurate prediction of the electronic structure of small isolated molecules to sampling the conformational space of large biomolecular systems, the course will cover the strengths and limitations of each techniques in a theoretical manner, illustrated with hands-on tutorials.
Course Content
Introduction to scientific computing. Simulation techniques in Theoretical Chemistry and Biology, such as Molecular Dynamics, Molecular Quantum Chemistry, protein folding and neural networks. Hands-on development of simple computational codes
Prerequisite: CHEM 257 or Consent of the instructor.
Course Learning Outcomes
Ability of describing the basic concepts and laws of chemistry both in theory and simulations.
Capability of using mathematics and computational methods for defining and solving chemistry related problems
A basic understanding on how to run QM calculations on molecules and materials.
A basic understanding of how to run classical mechanics tools for MD simulations.
An introduction to software packages such as Gaussian and Lammps
Ability to apply theoretical modeling and simulation methods in chemistry for advanced studies in the chemical industry
Ability to learn how to analyze and interpret information, and apply it in interdisciplinary and other discipline fields
To be able to use a computer for chemical calculation, molecular modeling, data acquisition, and utilizing database
Program Outcomes Matrix
| Level of Contribution | |||||
| # | Program Outcomes | 0 | 1 | 2 | 3 |
| 1 | Capable of designing solutions for a problem defined with a purpose by taking experimental steps, performing experiments, using standard and modern instruments, analysing data, interpreting results. | ✔ | |||
| 2 | Capable of using modern methods and computational tools necessary for chemistry applications. | ✔ | |||
| 3 | Capable of doing both disciplinary and interdisciplinary teamwork. | ✔ | |||
| 4 | Capable of acting independently, taking initiatives and having analytical thinking skills. | ✔ | |||
| 5 | Capable of using mathematics, physics and biology knowledge to solve chemistry problems. | ✔ | |||
| 6 | Capable of grasping the importance of lifelong learning, following the developments in science and technology and on contemporary issues for self development | ✔ | |||
| 7 | Capable of working individually and making independent decisions, expressing own ideas verbally and non-verbally. | ✔ | |||
| 8 | Capable of having professional and ethical responsibility. | ✔ | |||
| 9 | Competent in a foreign language to follow latest technological developments in chemistry. | ✔ | |||
| 10 | Capable of following the developments in chemistry both at national and international level. | ✔ | |||
| 11 | Capable of doing laboratory experiments, in a green and sustainable way, without harming humans, environment and nature, and taking the necessary precautions to reduce the harmful chemicals and waste. | ✔ | |||
| 12 | Capable of explaining the differences between chemistry and chemical engineering education and job descriptions at various levels including students, society and the industry. | ✔ | |||
0: No Contribution 1: Little Contribution 2: Partial Contribution 3: Full Contribution