sOFTWARE PACKAGES
- Vienna Ab initio simulation package (VASP)
- Gaussian G16
- LAMMPS Molecular Dynamics Simulator
- TURBOMOLE with TMoleX client
- Accelerys Discovery Studio v4.0
- LeadIT 2.1.8
- Informatica
- Quantum ESPRESSO
- Marvin Suite (ChemAxon)
- PyMOL
- AutoDock 4.2.6 , Vina
- Desmond Acad. Version
- ChemDraw 9
- Open Babel
- Visual Molecular Dynamics (VMD)
RESEARCH ACTIVITies
Theoretical Modelling based on DFT
Ionic liquids Modelling
Materials modelling for Energetic applications
- Theoretical Modelling based on DFT.
- Modeling of Vander wall interactions, aromaticity, nonlinear optical properties.
- Ground and excited-states modeling of BODIPYs ( Boron dipyrromethene), Aza-BODIPYs and TABs (TriarylBoranes) and Anion sensors.
- Sensing application of BODIPYs and TABs.
- Photophysical effect(s) behind sensing.
- NMR spectra of organo-metallic compounds.
- Density Functional Theory (DFT) based modeling of corrosion inhibitors.
- DFT based QSAR.
- Homology Modelling
- Pharmacophore Mapping
- Molecular Docking/Inverse Docking and other allied approaches like Induced Fit, Flexible & Rigid.
- Molecular Dynamics
- QSAR/QSPR (2D, 3D, 4D, 5D)
- Virtual Screening/Ranking/Scoring
Ionic liquids Modelling
Materials modelling for Energetic applications
- Multi-scale modelling of solar cell materials.
- Electronic properties via DFT.
- Transport properties of charge carrier.
- Calixarenes conformation and stability analysis.