Short Course 4

Computational Techniques

3:00 – 4:00 pm:    Quantum Techniques (M. Sheetz)

                ·    Introduction: Overview of molecular modeling

                        and its application in research and industry

             ·    Computational methods in molecular modeling and simulation:

What is it we are doing and why?

             ·    Pitfalls of a “Black Box” approach to molecular modeling:

Examples of the things that can go wrong

             ·    Correct input – An absolutely essential component in molecular modeling

             ·    Moving from molecule to nanoscale to macroscale

             ·    What can enzymes teach us?: Bioinorganic modeling in the development of

                   advanced catalysts and photovoltaic devices

             ·    Some interesting examples from current research

4:00 – 5:00 pm:    Molecular Simulations (S. Rankin)

·         Introduction: why molecular simulations (vs. quantum or fluid mechanics)?

·         Classical potentials to describe atomic and molecular systems

·         Molecular dynamics simulations

·         Definitions from statistical thermodynamics

·         Equilibrium Monte Carlo simulations

·         Dynamic Monte Carlo simulations

·        Overview of properties available from molecular simulations

Q&A about applications