Molecular Modelling - AM402014
Title: Molecular Modelling
Guaranteed by: Department of Analytical Chemistry (402)
Faculty: Faculty of Chemical Engineering
Actual: from 2021
Semester: winter
Points: winter s.:4
E-Credits: winter s.:4
Examination process: winter s.:
Hours per week, examination: winter s.:1/2, Ex [HT]
Capacity: unlimited / unlimited (unknown)
Min. number of students: unlimited
Language: English
Teaching methods: full-time
Teaching methods: full-time
Level:  
For type: Master's (post-Bachelor)
Guarantor: Bouř Petr prof. RNDr. CSc.
Interchangeability : M402014, N402037
Is interchangeable with: M402014
Examination dates   
Annotation -
Students will obtain basic knowledge of quantum-chemical principles, molecular dynamics, and computationas in chemistry, Spectroscopic methods and properties are emphasized, such as NMR and vibrational spectroscopy. The lecture is completed by exercises with computers.
Last update: Kubová Petra (24.04.2018)
Aim of the course -

Students will see how a molecular program and quantum chemical program works, will be able to perform basis molecular dynamics and quantum mechanics computations, and will obtain basic knowledge about the Linux operation system.

Last update: Kubová Petra (24.04.2018)
Literature -

Z: P. Bouř, Základy kvantových výpočtů molekul 1997-2018 http://hanicka.uochb.cas.cz/~bour/prednaska/skripta.pdf

Z: manual www.gaussian.com

D: A. Szabo, N. S. Ostlund: Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, McGraw-Hill Publishing Company, New York, 1989 (ISBN 0-486-69186-1 or other reprints)

D: P. W. Atkins, R. S. Friedman, Molecular Quantum Mechanics, Oxford University Press, Oxford, 2005 (ISBN 0-19-927498-3 or other reprints)

D: I. N. Levine, Quantum Chemistry, Prentice-Hall, Upper Saddle River, 2000 (ISBN 0-19-927498-3)

Last update: Bouř Petr (27.05.2019)
Learning resources -

manual www.gaussian.com

Last update: Kubová Petra (24.04.2018)
Syllabus -

Overview of ab initio methods useful for computation of molecular properties will be given, with practical examples on computers. The topics include:

1. Classical and quantum concepts of molecular modelling

2. Ab initio methods and the Schrödinger equation

3. Basic axioms of quantum mechanics

4. Prediction of molecule properties from wavefunction

5. Approximate computational approaches in quantum mechanics

6. Density functional methods

7. Electromagnetic molecular properties

8. Energy minimalization, conformer averaging

9. Conformation analysis

10. Simulation of vibrational, optical, and NMR spectral properties

11. Prediction of protein structure, sequence analysis and protein structure

12. Solvent models for quantum computations

13. Applications of molecular modelling to new structural design

Last update: Kubová Petra (24.04.2018)
Entry requirements -

Basic mathematical and physical knowledge

Last update: Kubová Petra (24.04.2018)