Undergraduate Course: Molecular Modeling BB2280

Theoretical chemistry > Courses

Course description

Today, computer simulations are an important tool for the study of chemical processes in such different systems as isolated molecules, fluids, polymers, solid state, and biological macromolecules, like proteins and DNA. The enormous development of computer hard drive space means that the molecular modeling field is developing very quickly. The goal with this course is to provide an overview of the methods and techniques which are used within modern molecular modeling. Basic theory will be covered and applications within chemistry, biochemistry and medicinal chemistry will be discussed.

Course Content

Please note that the following schedule is only tentative, coverage may be slightly extended or narrowed.

• Basic quantum chemistry: Molecular orbital theory, semi-empirical methods
• Basic density functional theory (DFT)
• Molecular mechanics and molecular dynamics
• Monte Carlo methods
• Energy minimization and potential energy surfaces
• QM/MM methods
• Solvation and surrounding effects
• Theoretical methods in drug discovery: Docking, protein structure prediction, QSAR
• Simulation of chemical reactions in solution
• Modelling of enzymatic catalysis
• Field trip to pharmaceutical company

Related links

• Course's entry in KTH Student's handbook

Theoretical chemistry > Courses

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