Course: Molecular Modeling

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Course title Molecular Modeling
Course code KFC/MOMO
Organizational form of instruction Seminar
Level of course Bachelor
Year of study not specified
Semester Winter
Number of ECTS credits 2
Language of instruction Czech
Status of course Compulsory-optional, Optional
Form of instruction Face-to-face
Work placements This is not an internship
Recommended optional programme components None
Lecturer(s)
  • Zgarbová Marie, Mgr. Ph.D.
  • Stadlbauer Petr, Mgr.
  • Berka Karel, doc. RNDr. Ph.D.
Course content
First it deals with graphical presentation of molecules and their description in terms of coordinate system. Then it provides the general outline of quantum chemistry and deals with the methods of molecular mechanics, in particular. Next it is concerned with the concept of energy hypersphere and methods of its exploration, the molecular and Monte Carlo dynamics and designing the new drugs. Finally, it provides the review of available software and resources on the Internet.

Learning activities and teaching methods
Monologic Lecture(Interpretation, Training)
  • Preparation for the Exam - 60 hours per semester
Learning outcomes
This seminar is focused on modern molecular modelling.
ability to describe and recognize fundamental procedures and methods for the molecular modelling
Prerequisites
unspecified

Assessment methods and criteria
Student performance

100% attendance, students must show their ability to operate the given software for molecular modeling.
Recommended literature
  • Leszczynski J. (ed.). (1999). Computational Molecular Biology. Elsevier, Amsterdam.
  • Vinter J.G., Mark G. (eds.). (1994). Molecular Modelling and Drug Design. CRC Press, Boca Raton.
  • Burket, U., Alinger, N. (1982). Molecular Mechanics. ACS, Washington 1982.
  • Clark T. A Handbook of Computational Chemistry..
  • Havlas Z. Metody a aplikace teoretické chemie..
  • Leach A.R. (1996). Molecular Modelling, Principles and Applications. Longman, Singapore.
  • Rapaport D.C. (1995). The Art of Molecular Dynamics Simulation,. Cambridge UP, Cambridge.
  • Skála L. (1994). Kvantová teorie molekul,. Karolinum, Praha.


Study plans that include the course
Faculty Study plan (Version) Category of Branch/Specialization Recommended year of study Recommended semester
Faculty: Faculty of Science Study plan (Version): Bioorganic Chemistry and Chemical Biology (2020) Category: Chemistry courses 1 Recommended year of study:1, Recommended semester: Winter
Faculty: Faculty of Science Study plan (Version): Analytical Chemistry (2021) Category: Chemistry courses - Recommended year of study:-, Recommended semester: Winter
Faculty: Faculty of Science Study plan (Version): Inorganic and Bioinorganic Chemistry - specialization in Inorganic Materials (2021) Category: Chemistry courses - Recommended year of study:-, Recommended semester: Winter
Faculty: Faculty of Science Study plan (Version): Bioorganic Chemistry and Chemical Biology (2020) Category: Chemistry courses 2 Recommended year of study:2, Recommended semester: Winter
Faculty: Faculty of Science Study plan (Version): Teaching Training in Chemistry for Secondary Schools (2019) Category: Pedagogy, teacher training and social care - Recommended year of study:-, Recommended semester: Winter
Faculty: Faculty of Science Study plan (Version): Biotechnology and Genetic Engineering (2019) Category: Chemistry courses - Recommended year of study:-, Recommended semester: Winter
Faculty: Faculty of Science Study plan (Version): Applied Chemistry (2022) Category: Chemistry courses 2 Recommended year of study:2, Recommended semester: Winter
Faculty: Faculty of Science Study plan (Version): Molecular and Cell Biology (2021) Category: Biology courses - Recommended year of study:-, Recommended semester: Winter