PřF:C7800 Intro. to Mol. Mod. - Exerc. - Course Information
C7800 Introduction to Molecular Modelling - Exercise
Faculty of ScienceAutumn 2024
- Extent and Intensity
- 0/1/0. 1 credit(s). Type of Completion: z (credit).
- Teacher(s)
- RNDr. Petr Kulhánek, Ph.D. (lecturer)
Mgr. Július Zemaník (lecturer) - 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 - 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 offered to students of any study field.
The capacity limit for the course is 30 student(s).
Current registration and enrolment status: enrolled: 0/30, only registered: 3/30, only registered with preference (fields directly associated with the programme): 0/30 - 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)
- The course can also be completed outside the examination period.
The course is taught annually.
The course is taught: every week.
- Enrolment Statistics (recent)
- Permalink: https://is.muni.cz/course/sci/autumn2024/C7800