Molecular modeling using force fields
| Type of study | Doctoral |
|---|---|
| Language of instruction | English |
| Code | 635-0962/02 |
| Abbreviation | MMSP |
| Course title | Molecular modeling using force fields |
| Credits | 10 |
| Coordinating department | Department of Thermal Engineering |
| Course coordinator | doc. Ing. Jonáš Tokarský, Ph.D. |
Osnova předmětu
Identification of problem solvable by molecular modeling using force fields.
Identification, interpretation, and utilization of data from instrumental analytical methods for the needs of initial model preparation.
Basic chemical calculations for initial model preparation.
Choosing a modeling strategy for given problem.
Interpretation of molecular modeling results and comparison with experimental data.
Molecular modeling of intercalates (practical exercise).
Molecular modeling of miscibility of selected substances (practical exercise).
Molecular modeling of small molecule sorption (practical exercise).
Molecular modeling of nanoparticles on inorganic substrate (practical exercise).
Simulation of X-ray diffraction of inorganic and organic structures (practical exercises).
Simulation of infrared spectra of selected substances (practical exercise).
Identification, interpretation, and utilization of data from instrumental analytical methods for the needs of initial model preparation.
Basic chemical calculations for initial model preparation.
Choosing a modeling strategy for given problem.
Interpretation of molecular modeling results and comparison with experimental data.
Molecular modeling of intercalates (practical exercise).
Molecular modeling of miscibility of selected substances (practical exercise).
Molecular modeling of small molecule sorption (practical exercise).
Molecular modeling of nanoparticles on inorganic substrate (practical exercise).
Simulation of X-ray diffraction of inorganic and organic structures (practical exercises).
Simulation of infrared spectra of selected substances (practical exercise).
E-learning
www.vsb.cz/e-vyuka/cs/subject/635-0962/01
Povinná literatura
SMIT, B. and D. FRENKEL. Understanding molecular simulation: from algorithms to applications. 2nd ed. San Diego: Academic Press, 2002. ISBN 978-0122673511
HINCHLIFFE, A. Molecular modelling for beginners. 2nd ed. Hoboken, NJ: Wiley, 2008. ISBN 978-0470513149
COMBA, P. a T. W. HAMBLEY. Molecular modeling of inorganic compounds. 2nd ed. Weinheim: Wiley-VCH, 2001. ISBN 3-527-297778-2
HINCHLIFFE, A. Molecular modelling for beginners. 2nd ed. Hoboken, NJ: Wiley, 2008. ISBN 978-0470513149
COMBA, P. a T. W. HAMBLEY. Molecular modeling of inorganic compounds. 2nd ed. Weinheim: Wiley-VCH, 2001. ISBN 3-527-297778-2
Doporučená literatura
POSPÍŠIL, M. and M. VETEŠKA. Computational procedures in molecular dynamics. Materials Structure. 2012, vol. 19, no. 2, pp. 71-74