Subjects

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Molecular Modelling - N402037

Title:	Molekulární modelování
Guaranteed by:	Department of Analytical Chemistry (402)
Faculty:	Faculty of Chemical Engineering
Actual:	from 2019
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:	unknown / unknown (unknown)
Min. number of students:	unlimited
State of the course:	cancelled
Language:	Czech
Teaching methods:	full-time
Teaching methods:	full-time
Level:
Additional information:	http://hanicka.uochb.cas.cz/~bour/prednaska/skripta.pdf

Guarantor:	Bouř Petr prof. RNDr. CSc. Böhm Stanislav doc. Ing. CSc.
Interchangeability :	S402037
Is interchangeable with:	S402037, M402014, AM402014

Examination dates Schedule

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: VED402 (14.08.2013)

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: VED402 (14.08.2013)

Literature -

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

R: manual www.gaussian.com

A: A. Szabo, N. S. Ostlund: Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory

A: P. W. Atkins, R. S. Friedman, Molecular Quantum Mechanics

Last update: VED402 (01.10.2013)

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: Bouř Petr (10.12.2012)

Learning resources -

manual www.gaussian.com

Last update: VED402 (14.08.2013)

Entry requirements -

Basic mathematical and physical knowledge

Last update: VED402 (14.08.2013)

Registration requirements -

Basic mathematical and physical knowledge

Last update: VED402 (14.08.2013)

Teaching methods
	Activity	Credits	Hours
	Účast na přednáškách	0.5	14
	Příprava na přednášky, semináře, laboratoře, exkurzi nebo praxi	1.5	42
	Příprava na zkoušku a její absolvování	1	28
	Účast na seminářích	1	28
		4 / 4	112 / 112

Coursework assessment
Form	Significance
Examination test	100