C8862 Free Energy Calculations - Excercise

Faculty of Science
Spring 2020
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.
The course is also listed under the following terms Spring 2011, Spring 2012, spring 2012 - acreditation, Spring 2013, Spring 2014, Spring 2015, Spring 2016, Spring 2017, spring 2018, Spring 2019.
  • Enrolment Statistics (recent)
  • Permalink: https://is.muni.cz/course/sci/spring2020/C8862