FI:PV082 Computational Chemistry - Course Information
PV082 Computational Chemistry
Faculty of InformaticsAutumn 2005
- Extent and Intensity
- 2/0. 2 credit(s) (plus extra credits for completion). Recommended Type of Completion: zk (examination). Other types of completion: z (credit).
- Teacher(s)
- doc. RNDr. Radka Svobodová, Ph.D. (lecturer)
- Guaranteed by
- prof. Ing. Václav Přenosil, CSc.
Department of Machine Learning and Data Processing – Faculty of Informatics
Contact Person: prof. RNDr. Luděk Matyska, CSc. - Timetable
- Thu 18:00–19:50 B410
- Prerequisites (in Czech)
- ! P082 Computational Chemistry and Biology
- 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
- Applied Informatics (programme FI, B-AP)
- Applied Informatics (programme FI, N-AP)
- Informatics with another discipline (programme FI, B-BI)
- Informatics with another discipline (programme FI, B-FY)
- Informatics with another discipline (programme FI, B-GE)
- Informatics with another discipline (programme FI, B-GK)
- Informatics with another discipline (programme FI, B-CH)
- Informatics with another discipline (programme FI, B-IO)
- Informatics with another discipline (programme FI, B-MA)
- Informatics with another discipline (programme FI, B-SO)
- Informatics with another discipline (programme FI, B-TV)
- Informatics (programme FI, B-IN)
- Informatics (programme FI, M-IN)
- Informatics (programme FI, N-IN)
- Upper Secondary School Teacher Training in Informatics (programme FI, M-SS)
- Upper Secondary School Teacher Training in Informatics (programme FI, M-TV)
- Upper Secondary School Teacher Training in Informatics (programme FI, N-SS)
- Course objectives
- The aim of this course is to give an overview of computational methods used in chemical research.
- Syllabus
- I. Molecule: a) Conformation of molecule: graph and matrix of molecule, isomorfism and canonical indexation of graphs. b) Geometry of molecule: cartesian and internal coordinates, geometry comparison. c) Visualization of molecules. d) Searching and creating of molecules.
- II. Molecular mechanics: force fields, potential energy, potential energy surface (PES), minimalization, conformational search in PES.
- III. Quantum mechanics: semiempirical methods and ab-initio methods.
- VI. Molecular dynamics.
- The aim of this course is to give an overview of computational methods used in chemical research.
- Literature
- KVASNIČKA, Vladimír, Milan KRATOCHVÍL and Jaroslav KOČA. Matematická chemie a počítačové řešení syntéz. 1. vyd. Praha: Academia, 1987, 149 s. info
- JENSEN, Frank. Introduction to Computational Chemistry. New York: J. Wiley & Sons Ltd., 1999. info
- GRANT, Guy H. and Graham W. RICHARDS. Computational chemistry. 1st publ. with corr. Oxford: Oxford University Press, 1998, 90 s. ISBN 0-19-855740-X. info
- LEACH, Andrew R. Molecular modelling : principles and applications. 1st pub. Essex: Longman, 1996, xvi, 595. ISBN 0582239338. info
- Language of instruction
- Czech
- Further comments (probably available only in Czech)
- The course is taught annually.
- Teacher's information
- http://ncbr.chemi.muni.cz/~n19n/vyuka/pocitacova_chemie
- Enrolment Statistics (Autumn 2005, recent)
- Permalink: https://is.muni.cz/course/fi/autumn2005/PV082