Tutorials

General Computing

Tutorial - Unix/Linux Primer

Quantum Chemistry

Gaussian:

Tutorial - Quantum Chemistry - Intro to Gaussian I 

Tutorial - Quantum Chemistry - Intro to Gaussian Part II 

Tutorial - Quantum Chemistry with Gaussian using GaussView

Tutorial - Quantum Chemistry - pKa Estimations using Gaussian

• This is a tutorial designed to introduce users to calculating pKa values of simple molecules utilizing Gaussian 09. Users are expected to have a foundation in Unix/Linux (see Linux primer tutorial) 

Tutorial - Quantum Chemistry - Simulating Vibrationally-resolved Electronic Spectra Using Gaussian

• This is a tutorial designed to introduce users to simulating vibrationally-resolved electronic spectra utilizing the Gaussian 09 software package. Specifically, the simulation of vibrationally-resolved UV-Vis absorption spectra is performed on an anisole molecule. Users are expected to have a foundation in Unix/Linux (see Unix Primer, above). 

Spartan:

Tutorial - Introduction to Quantum Chemistry with Spartan

Molecular Mechanics/Dynamics

Tutorial - Basics of membrane-protein interactions using molecular dynamics with NAMD, VMD, and CHARMM-GUI

Introduction to molecular mechanics with MOE: Why does GFP need a beta-barrel shell?

Docking

Tutorial - Protein-ligand docking with MOE