PřF:C7790 Computat. Chem. and Molec. I - Course Information
C7790 Computational Chemistry and Molecular Modeling I
Faculty of ScienceAutumn 2008
- Extent and Intensity
- 1/0/0. 1 credit(s) (fasci plus compl plus > 4). Recommended Type of Completion: zk (examination). Other types of completion: k (colloquium).
- Teacher(s)
- prof. RNDr. Jaroslav Koča, DrSc. (lecturer)
Mgr. Zdeněk Kříž, Ph.D. (lecturer) - Guaranteed by
- prof. RNDr. Jaroslav Koča, DrSc.
National Centre for Biomolecular Research – Faculty of Science - Timetable
- Mon 11:00–11:50 C04/211
- Prerequisites
- Basic level of general and physical chemistry. A basic knowledge in quantum chemistry is an advantage.
- Course Enrolment Limitations
- The course is also offered to the students of the fields other than those the course is directly associated with.
The capacity limit for the course is 30 student(s).
Current registration and enrolment status: enrolled: 0/30, only registered: 0/30, only registered with preference (fields directly associated with the programme): 0/30 - fields of study / plans the course is directly associated with
- Analytical Chemistry (programme PřF, D-CH) (2)
- Analytical Chemistry (programme PřF, M-CH)
- Inorganic Chemistry (programme PřF, D-CH) (2)
- Inorganic Chemistry (programme PřF, M-CH)
- Biochemistry (programme PřF, M-CH)
- Physical Chemistry (programme PřF, D-CH) (2)
- Physical Chemistry (programme PřF, M-CH)
- Macromolecular Chemistry (programme PřF, D-CH) (2)
- Chemistry (programme PřF, M-CH)
- Environmental Chemistry (programme PřF, D-CH) (2)
- Environmental Chemistry (programme PřF, M-CH)
- Macromolecular Chemistry (programme PřF, M-CH)
- Organic Chemistry (programme PřF, D-CH) (2)
- Organic Chemistry (programme PřF, M-CH)
- Organic Chemistry (programme PřF, N-CH)
- Course objectives
- The course is oriented to obtaining practical skills in using chemical modeling software. Students will learn how the molecular geometry is represented in a computer and how energy is calculated. At the end, students will learn how to use one of the commonly used modeling software packages.
- Syllabus
- 1. Basic methods to calculate energy of a molecular system. Description of molecular geometry by Cartesian and internal coordinates. 2. Molecular mechanics. Basic interactions and their expression. 3. Quantum chemistry methods. 4. Molecular dynamics, basic equations. 5. Potential energy hypersurfaces (PES). Stationary points on PES. 6. Energy minimization, relaxation, constraints and restraints, driving. Basic categories of minimization techniques, their advantages and limitations. 7. Program SPARTAN. Basic functions. How to study conformational behavior. How to calculate structure and energy.
- Literature
- REMKO, M. Molekulové modelovanie. Princípy a aplikácie. Bratislava: Slovak Academic Press, 2000. info
- JENSEN, Frank. Introduction to Computational Chemistry. New York: J. Wiley & Sons Ltd., 1999. info
- LIPKOWITZ, K B and D B BOYD. Reviews in Computational Chemistry 1-9. New York: VCH Publishers, 1998. info
- HEHRE, Warren J., Alan J. SHUSTERMAN and W. Wayne HUANG. A laboratory book of computational organic chemistry. Irvine, Calif.: Wavefunction, 1996, xiv, 291 s. ISBN 0-9643495-5-8. info
- FORESMAN, J B and A FRISCH. Exploring Chemistry with Electronic Structure Methods. Pittsburgh: Gaussian, Inc., 1996. info
- Assessment methods
- The course is composed of seven lectures, 2 hours each. For those students who registered seminar, and individual project follows.
- Language of instruction
- Czech
- Further comments (probably available only in Czech)
- The course can also be completed outside the examination period.
The course is taught annually. - Listed among pre-requisites of other courses
- Teacher's information
- http://www.chemi.muni.cz/~jkoca/#TEACHING MATERIAL
- Enrolment Statistics (Autumn 2008, recent)
- Permalink: https://is.muni.cz/course/sci/autumn2008/C7790