computational-chemistry

What I do

• Perform quantum chemical calculations
• Run molecular dynamics simulations
• Calculate molecular properties
• Optimize chemical structures
• Predict reaction mechanisms
• Analyze protein-ligand interactions

When to use me

• When calculating molecular orbitals and properties
• When simulating molecular dynamics
• When optimizing molecular structures
• When predicting reaction barriers
• When studying protein-ligand binding
• When calculating thermodynamic properties

Key Concepts