PřF:C8862 Free Energy Calculations - Exc - Course Information
C8862 Free Energy Calculations - Excercise
Faculty of ScienceSpring 2013
- Extent and Intensity
- 0/1. 1 credit(s). Type of Completion: z (credit).
- Teacher(s)
- 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 - Timetable
- Wed 18:00–18:50 C04/118
- Prerequisites
- 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 22 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 excercise selected methods from the course on model systems.
- Syllabus
- free energy by end-point methods
- solvation free energy by thermodynamic integration
- free energy of conformational changes by potential of mean force methods
- Literature
- 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
- Czech
- Further Comments
- The course is taught annually.
- Enrolment Statistics (Spring 2013, recent)
- Permalink: https://is.muni.cz/course/sci/spring2013/C8862