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SI3400 Molecular Modelling 7.5 credits

Molekylär modellering

  • Educational level

    Third cycle

  • Academic level (A-D)

    D

  • Subject area

  • Grade scale

At present this course is not scheduled to be offered.

Learning outcomes

After completed course, the PhD student should be able to:

  • explain atomic interactions from quantum chemistry and use quantum chemistry programs.
  • master molecular mechanics force fields, parameterization, and their limitations. They should further be able to carry out energy minimization and molecular dynamics simulations of simple systems.
  • critically choose between methods and modeling levels for water and protein applications.
  • have a basic understanding of bioinformatics, chemoinformatics, structure prediction and folding.
  • describe advanced molecular modeling methods such as free energy calculation and solvation energies. for small molecules, docking, and modern drug design applications.

Course main content

Quantum chemistry: Single- and multiple electron systems. Ab initio-methods, Hartree-Fock equations, gaussian basis sets. Orbitals, calculation of partial charges, practical program usage.

Molecular force fields: Bonds, angles, torsions. Electrostatics and van der Waal forces, parameterisation from experiments or quantum chemistry. Effective pair potentials, hydrogen bonds. Computation of molecular properties and limitations, examples of commonly used force fields.

Energy landscapes: Minimizations, algorithms, normal modes, transition states and reaction pathways.

Simulation methods: Molecular dynamics, equilibration, thermodynamical properties from simulations, stochastic dynamics, energy conservation. Monte Carlo methods and conformational analysis.

Bioinformatics: Sequence analysis, protein structure, homology modeling, 3D structure prediction from sequence, chemoinformatics, combinatorial databases.

Advanced applications: Free energy calculations from simulations, free energy of solvation, chemical reactions, molecular docking, modern drug design with simulations and quantum chemistry.

Eligibility

Differential equations, fourier transforms, thermodynamics, electrostatics, basic quantum mechanics and chemistry.

Literature

Leach, A. R. Molecular modelling - principles and applications, 2nd ed., ISBN 0-582-38210-6

Examination

Requirements for final grade

Computer laborations and written exam.

Offered by

SCI/Theoretical Physics

Contact

Olle Edholm

Examiner

Olof Edholm <oed@kth.se>

Version

Course plan valid from: Spring 09.