GAUSSIAN

• Density Functional Theory

• Natural Bond Order

• Charge Transfer Spectra

• Time-dependent Density Functional Theory

• Hybrid QM/MM Calculation (ONIOM Method)

MULTIWFN

• Charge decomposing analysis

• Independent Gradient Model based on Hirshfeld partition (IGMH)

• Molecular Electrostatic Potential (MEP)

• Visual study of weak interactions

• QTAIM Analysis

DESMOND

• Molecular Dynamics simulation of Protein-PFAS complex and small bioorganic molecules.

• Radial Distribution Function

• Sitemap Analysis

Gromacs

• Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA)

• Free Energy Landscape

• Protein-Ligand Simulation 

YASARA

• Host-Guest complex simulation

• Forcefield Parametrization

• Radial Distribution Function