Possible outcomes of this course include gaining a solid theoretical and practical foundation in molecular modelling, enabling students to apply their knowledge in a variety of fields including research, industry and academia. Graduates of this course will be able to perform simulations of molecular systems, analyse their behaviour and predict their properties. This competence is crucial for career advancement and success in fields such as scientific research, new materials development, pharmaceutical industry, etc. The course will also provide students with important critical thinking, problem solving and teamwork skills that are essential for a successful career in molecular modelling. Students will also be able to use popular software tools and computational techniques applied in molecular modeling, enabling them to simulate and analyse molecular systems.
Literature
1. I. Nezbeda, J. Kolafa, M. Kotrla, Úvod do počítačových simulací metodou molekulární dynamiky a Monte Carlo, Karolinum, 1998.
2. A. Hinchliffe, Molecular Modelling for Beginners 2nd edition, John Wiley & Sons Inc., 2008.
3. A. Leach, Molecular Modelling, Prentice-Hall (Pearson Education), 2001.
Advised literature
1. D. Frenkel, B. Smit, Understanding Molecular Simulation: From Algorithms to Applications, 3rd edition, Academic Press, 2023.
2. L. Skála, Kvantová teorie molekul, Karolinum, 1994.