PřF:C8855 Computat. Chem. and Molec.II - Course Information
C8855 Computational Chemistry and Molecular Modeling II
Faculty of ScienceSpring 2020
- Extent and Intensity
- 1/0/0. 1 credit(s) (plus extra credits for completion). Recommended Type of Completion: k (colloquium). Other types of completion: zk (examination).
- Teacher(s)
- prof. RNDr. Jaroslav Koča, DrSc. (lecturer)
RNDr. Petr Kulhánek, Ph.D. (lecturer) - Guaranteed by
- RNDr. Petr Kulhánek, Ph.D.
National Centre for Biomolecular Research – Faculty of Science
Contact Person: prof. RNDr. Jaroslav Koča, DrSc.
Supplier department: National Centre for Biomolecular Research – Faculty of Science - Timetable
- Wed 9:00–9:50 C04/118
- Prerequisites
- Basic level of general and physical chemistry. A basic knowledge in quantum chemistry is an advantage. It is strongly suggested that the student went through the course C7790/C7800. It is likely that the course is mainly for PhD students.
- Course Enrolment Limitations
- The course is also offered to the students of the fields other than those the course is directly associated with.
- fields of study / plans the course is directly associated with
- Macromolecular Chemistry (programme PřF, D-CH) (2)
- Organic Chemistry (programme PřF, N-CH)
- Course objectives
- At the end of the course students should have basic knowledge in the field of computational chemistry. Basic knowledge about methods to analyze complicated energy functions will be gained together with knowledge about molecular dynamics simulations and studies on molecular complexes and chemical reactions. Also methods how to include solvent are discussed. Practical part of the course is oriented to work with an existing program package.
- Learning outcomes
- Student will have basic knowledge in the field of computational chemistry including knowledge about methods to analyze complicated energy functions and knowledge about molecular dynamics simulations, molecular complexes and chemical reactions. Student will be able to include solvent in the calculations. Students will be able to work with a selected program package.
- Syllabus
- 1. Potential Energy Hypersurfaces. Stationary points and basic algorithms to search for them. 2. Simulation methods - molecular dynamics and Monte Carlo. 3. Conformational analysis in computational chemistry. 4. Computational chemistry of supramolecules, molecular complexes and biomolecules. Docking. Designing of new molecules. 5. Solvent modeling. 6. Chemical reactions modeling. 7. Program systems Insight II, AMBER, DISCOVER, Oxford Molecular, WHATIF, AUTODOCK.
- Literature
- Lipkowitz, K B - Boyd, D B. Reviews in Computational Chemistry 1-9. New York : VCH Publishers, 1998.
- JENSEN, Frank. Introduction to Computational Chemistry. New York: J. Wiley & Sons Ltd., 1999. 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
- Teaching methods
- Lectures combined with discussions.
- Assessment methods
- Oral examination
- Language of instruction
- Czech
- Further Comments
- Study Materials
The course can also be completed outside the examination period.
The course is taught annually.
- Enrolment Statistics (Spring 2020, recent)
- Permalink: https://is.muni.cz/course/sci/spring2020/C8855