C7800 Introduction to Molecular Modelling - Exercise

Faculty of Science
Autumn 2022
Extent and Intensity
0/1/0. 1 credit(s). Type of Completion: z (credit).
Taught in person.
Teacher(s)
RNDr. Petr Kulhánek, Ph.D. (lecturer)
Mgr. Tomáš Bouchal, Ph.D. (seminar tutor)
Mgr. Ivo Durník (seminar tutor)
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 18:00–18:50 C04/118
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 also offered to the students of the fields other than those the course is directly associated with.
The capacity limit for the course is 30 student(s).
Current registration and enrolment status: enrolled: 11/30, only registered: 0/30, only registered with preference (fields directly associated with the programme): 0/30
fields of study / plans the course is directly associated with
there are 13 fields of study the course is directly associated with, display
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)
Study Materials
The course can also be completed outside the examination period.
The course is taught annually.
The course is also listed under the following terms Autumn 2007 - for the purpose of the accreditation, Autumn 2010 - only for the accreditation, Autumn 2000, Autumn 2001, Autumn 2002, Autumn 2003, Autumn 2004, Autumn 2005, Autumn 2006, Autumn 2007, Autumn 2008, Autumn 2009, Autumn 2010, Autumn 2011, Autumn 2011 - acreditation, Autumn 2012, Autumn 2013, Autumn 2014, Autumn 2015, Autumn 2016, autumn 2017, Autumn 2018, Autumn 2019, Autumn 2020, autumn 2021.
  • Enrolment Statistics (recent)
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