PřF:C7800 Intro. to Mol. Mod. - Exerc. - Course Information
C7800 Introduction to Molecular Modelling - Exercise
Faculty of ScienceAutumn 2022
- Extent and Intensity
- 0/1/0. 1 credit(s). Type of Completion: z (credit).
- Teacher(s)
- RNDr. Petr Kulhánek, Ph.D. (lecturer)
Mgr. Tomáš Bouchal, Ph.D. (seminar tutor)
Mgr. Ivo Durník, Ph.D. (seminar tutor) - Guaranteed by
- RNDr. Petr Kulhánek, Ph.D.
National Centre for Biomolecular Research – Faculty of Science
Supplier department: National Centre for Biomolecular Research – Faculty of Science - Timetable
- Mon 18:00–18:50 C04/118
- Prerequisites
- NOW ( C7790 Intro. to Mol. Mod. )
Basic level of general and physical chemistry. A basic knowledge in quantum chemistry is an advantage. Knowledge of UNIX operation system is 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: 4/30, 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
- there are 13 fields of study the course is directly associated with, display
- Course objectives
- At the end of the course students should be able to understand and explain how to use one of the commonly used modeling software packages.
- Learning outcomes
- Student will be able to:
- create appropriate models of studied problems;
- perform basic quantum-chemical and molecular-mechanical calculations;
- calculate interaction energy;
- find the transition state of the elementary reaction and determine its activation energy;
- describe the dynamics of small molecular system; - Syllabus
- 1. Introduction to Gaussian program - http://www.gaussian.com/ (input data preparation, results analysis and their visualization - Molden, Molekel, VMD)
- 2. Introduction to Amber program package - http://ambermd.org/ (preparation of studied system, equilibration, dynamics, results analysis and their visualization - VMD)
- 3. Elaboration of independent projects
- Literature
- LEACH, Andrew R. Molecular modelling : principles and applications. 2nd ed. Harlow: Prentice Hall, 2001, xxiii, 744. ISBN 0582382106. info
- CRAMER, Christopher J. Essentials of computational chemistry : theories and models. 2nd ed. Chichester: John Wiley & Sons, 2004, xx, 596. ISBN 0470091819. info
- JENSEN, Frank. Introduction to computational chemistry. 2nd ed. Chichester: John Wiley & Sons, 2007, xx, 599. ISBN 9780470011874. info
- REMKO, Milan. Molekulové modelovanie :princípy a aplikácie. Bratislava: Slovak Academic Press, 2000, 239 s. ISBN 80-88908-62-0. info
- Teaching methods
- practical exercising
- Assessment methods
- Fulfilling requirements are to finish a project and its defense.
- Language of instruction
- Czech
- Further comments (probably available only in Czech)
- Study Materials
The course can also be completed outside the examination period.
The course is taught annually.
- Enrolment Statistics (Autumn 2022, recent)
- Permalink: https://is.muni.cz/course/sci/autumn2022/C7800