Tutorials

General Computing

Unix Primer

Quantum Chemistry

Intro to Gaussian I

KB link doc

Quantum Chemistry with Gaussian using GaussView

Introduction to Quantum Chemistry with Spartan

pKa Estimations Tutorial

• 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) 

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). 

Molecular Mechanics/Dynamics

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

MOE: Introduction to Molecular Mechanics: Why does GFP Need a Beta-Barrel Shell?

Docking

Protein-ligand docking with MOE: an introduction