Computational and Theoretical Chemistry: Molecular Simulation of Soft Matter
Academic Background
PhD (Chemical Physics), Indian Institute of Science (Bangalore), 2004
Positions
Professor, IISER Kolkata ( - )
Associate Professor, Indian Institute of Science Education and Research Kolkata (2013 - 2019)
Assistant Professor, Indian Institute of Science Education and Research Kolkata (2008 - 2013)
Awards and Honors
Awards and Honors
Selected Publications
Selected Publications:
Ghorai and coworkers. 2019."Probing the Effect of Glucose on the Activity and Stability of a ?-Glucosidase: An All Atom Molecular Dynamic Simulation Investigation ." ACS Omega, 6, 11189
Ghorai and co-workers. 2019."Water-mediated Weakening of Inter-ionic Interactions in Aqueous Mixtures of Ionic Liquid: An Investigation Combining Quantum Chemical Calculations and Classical Molecular Dynamics Simulations ." Chemical Physics, 524, 31
Ghorai and co-worker. 2018."Effect of alcohols on the structure and dynamics of [BMIM][PF6] ionic liquid: A combined molecular dynamics simulation and Voronoi tessellation investigation." J. Chem. Phys., 148, 204514
Ghorai and co-worker. 2017."Effect of Host Framework on the Diffusion Process in Microporous Material: A Molecular Dynamics Simulation Investigation ." J. Mol. Model., 23, 324
Ghorai and co-worker. 2016."Structure and Dynamics of Ionic Liquid [MMIM][Br] Confined in Hydrophobic and Hydrophilic Porous Matrices: A Molecular Dynamics Simulation Study ." J. Phys. Chem. B, 120, 11790
All Publications:
Ghorai and coworkers. 2019."Probing the Effect of Glucose on the Activity and Stability of a ?-Glucosidase: An All Atom Molecular Dynamic Simulation Investigation ." ACS Omega, 6, 11189
Ghorai and co-workers. 2019."Water-mediated Weakening of Inter-ionic Interactions in Aqueous Mixtures of Ionic Liquid: An Investigation Combining Quantum Chemical Calculations and Classical Molecular Dynamics Simulations ." Chemical Physics, 524, 31
Ghorai and co-worker. 2018."Effect of alcohols on the structure and dynamics of [BMIM][PF6] ionic liquid: A combined molecular dynamics simulation and Voronoi tessellation investigation." J. Chem. Phys., 148, 204514
Ghorai and co-worker. 2017."Effect of Host Framework on the Diffusion Process in Microporous Material: A Molecular Dynamics Simulation Investigation ." J. Mol. Model., 23, 324
Ghorai and co-worker. 2016."Structure and Dynamics of Ionic Liquid [MMIM][Br] Confined in Hydrophobic and Hydrophilic Porous Matrices: A Molecular Dynamics Simulation Study ." J. Phys. Chem. B, 120, 11790
Ghorai and co-worker. 2016."Effect of water on structure and dynamics of [BMIM][PF6] ionic liquid: An all-atom molecular dynamics simulation investigation ." J. Chem. Phys., 144, 114505
