PřF:C8862 Free Energy Calculations - Exc - Course Information
C8862 Free Energy Calculations - ExcerciseFaculty of Science
- Extent and Intensity
- 0/1. 1 credit(s). Type of Completion: z (credit).
- RNDr. Petr Kulhánek, Ph.D. (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
- Mon 10:00–10:50 C04/118
- C2110 UNIX and programming && C7800 Comp. Chem. & MM I sem && NOW ( C8863 Free Energy Calculations )
Basic level of general, physical, computational chemistry and UNIX type operating system.
- 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
- there are 20 fields of study the course is directly associated with, display
- Course objectives
- The course is oriented to obtaining basic knowledge about the free energy calculations employing computational chemistry methods. Students will exercise selected methods from the course on model systems.
- Learning outcomes
- Student will be able to:
- choose a suitable method for calculating free energy;
- determine the composition of the reaction mixture in equilibrium;
- design appropriate thermodynamic cycles;
- describe chemical transformations by potential of mean force;
- free energy by end-point methods
- solvation free energy by thermodynamic integration
- free energy of conformational changes by potential of mean force methods
- Free energy calculations : theory and applications in chemistry a biology. Edited by Christophe Chipot - Andrew Pohorille. Berlin: Springer, 2007. xviii, 517. ISBN 9783540384472. info
- CRAMER, Christopher J. Essentials of computational chemistry : theories and models. 2nd ed. Chichester: John Wiley & Sons, 2004. xx, 596. ISBN 0470091819. info
- LEACH, Andrew R. Molecular modelling : principles and applications. 2nd ed. Harlow: Prentice Hall, 2001. xxiii, 744. ISBN 0582382106. info
- Teaching methods
- practical exercising
- Assessment methods
- Fulfilling requirements are to finish a project and its defense.
- Language of instruction
- Further comments (probably available only in Czech)
- Study Materials
The course is taught annually.
General note: v roce 2014 bude výuka probíhat blokově.
- Enrolment Statistics (recent)
- Permalink: https://is.muni.cz/course/sci/spring2020/C8862