PřF:C8862 Free Energy Calculations - Exc - Course Information

C8862 Free Energy Calculations - Excercise

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

Mon 18. 2. to Fri 17. 5. Tue 11:00–11:50 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

• Analytical Biochemistry (programme PřF, N-BCH)
• Analytical Chemistry (programme PřF, D-CH4)
• Analytical Chemistry (programme PřF, N-CH)
• Inorganic Chemistry (programme PřF, D-CH4)
• Inorganic Chemistry (programme PřF, N-CH)
• Biophysics (programme PřF, D-FY4)
• Biophysics (programme PřF, N-FY)
• Biochemistry (programme PřF, D-BCH4)
• Biochemistry (programme PřF, N-BCH)
• Biomolecular Chemistry (programme PřF, D-BCH4)
• Biomolecular Chemistry (programme PřF, N-BCH)
• Physical Chemistry (programme PřF, D-CH4)
• Physical Chemistry (programme PřF, N-CH)
• Environmental Chemistry (programme PřF, D-CH4)
• Environmental Chemistry (programme PřF, N-CH)
• Materials Chemistry (programme PřF, D-CH4)
• Material Chemistry (programme PřF, N-CH)
• Organic Chemistry (programme PřF, D-CH4)
• Organic Chemistry (programme PřF, N-CH)
• Structural Chemistry (programme PřF, N-CH)

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.

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 (probably available only in Czech)

Study Materials
The course is taught annually.
General note: v roce 2014 bude výuka probíhat blokově.

• Enrolment Statistics (Spring 2019, recent)
  
• Permalink: https://is.muni.cz/course/sci/spring2019/C8862