We are indebted to the Ohio Supercomputer Center for the necessary software and resources for our research.

Software

Electronic Structure Calculations, Thermodynamics, Kinetics

• Gaussian
• Turbomole
• Gamess
• MOLCAS (Excited state calculations)
• VASP (Surface reactions, study of materials)

Molecular Dynamics Simulations, Monte Carlo Simulations

• AMBER
• CHARMM
• MacroModel

Modeling Ligand-Receptor Interactions

• DOCK
• AutoDock
• MOE

Visualization

• GaussView
• Molden
• UCSF Chimera
• VMD

Databases

• Protein Data Bank
• ESTHER
• ISI Web of Knowledge
• NIST Webbook of Chemistry
• CRC Handbook of Chemistry

Useful Links

• Energy Unit Conversion
• Molecular Mass Calculator
• PDB2PQR (Assigning protonation states to the amino acid residues in proteins)
• ArchPRED Server (Loop closure for crystal structures)