Sanjib Paul |
2011 - |
Transition Path Sampling Simulations of Rare Conformational Transitions in Enzymes |
Tanmoy Kumar Paul |
2013 - |
Hybrid Quantum Mechanical-Molecular Mechanical Simulations of Enzyme Catalysis |
Satyajit Khatua |
2015 - |
Rare Event Simulation in Complex Systems |
Avik Bhattacharjee |
2016 - |
Rare Event Simulations |
Lalita Dharua |
2016 |
Geometry optimization of simple molecular structure |
Payal Maroti Kulmethe |
2016 |
Python based programming for simple systems |
Dr. Tapas Ranjan Kunor |
2002-2006 |
Theoretical Investigations on the Structure and Thermodynamics of Supercritical Fluids |
Dr. Arijit Roy |
2004-2009 |
Conformational Dynamics and Detection of Proton Transfer Pathways in Human Carbonic Anhydrase II |
Dr. T G Abi |
2006-2011 |
Proton Transfer Reactions in Carbon Nanotubes Functionalized with Amino Acid Sidechains |
Dr. Puspita Halder |
2009-2015 |
Thermal Unfolding and Proton Transfer Activity of the Mutant His-107-Tyr of Human Carbonic Anhydrase II |
Subhasis De |
1998 |
A Theoretical Study on the Effect of Solvent on the Rates of Outersphere Electron Transfer Reaction |
Anurag Kunwar |
2002 |
Molecular Dynamics Simulation Study of Lennard-Jones Fluids |
Pratik Dhar |
2002 |
Theoretical Estimation of Solvent Accessible Surface Area of Molecular Clusters and Biological Macromolecules |
Sandip Kumar |
2003 |
Effect of Structural Fluctuations on the Cavity Distribution in Proteins |
Ghanashyam Roy |
2003 |
On the Calculation of Rate Constants of Chemical Reactions and Estimation of Solvent Effects on the Rate |
Himanshu Gupta |
2004 |
|
Vishal |
2005 |
Theoretical Calculation of Possible Hydration Sites inside A Protein using PMF Approach (In progress) |
Trina Ghosh Dastidar |
2006 |
Study of Alternative Hydration Site in a
Protein Molecule |
Amit Anand |
2007 |
Study of Proton Affinities of Polar Amino Acid Residues of Proteins |
Anirban Bhattacharjee |
2007 |
Molecular Dynamics Simulation of Density Inhomogeneities in Supercritical Water |
Aditi Das |
2008 |
Structural and Dynamical Behaviour of Water Molecules along Proton Transfer Pathways in Human Carbonic Anhydrase II |
Mohona Sarkar |
2008 |
A Study on the Conformational Dynamics of His-64 Mediated Proton Pathway in Human Carbonic Anhydrase II |
Chaitanya Ambi |
2009 |
Proton Affinities of Amino Acids with Uncharged Polar Sidechains inside Carbon Nanotubes |
Poorna Roy |
2009 |
Investigation of Proton Transfer Pathways in Enzymatic Catalysis |
Tarak Karmakar |
2011 |
Density Functional Studies on the Proton Affinity of Amino Acid Sidechains attached to Inner and Outer Surfaces of Single Walled Carbon Nanotubes |
Rudranath Sen |
2012 |
Dynamics of Water in Functionalized Carbon Nanotubes |
Bikram Dalal |
2013 |
|
K Nandita |
2014 |
Molecular Dynamics Simulation of TIP3P Water Box Model at 300 K |
Sumana Saha |
2014 |
Molecular Dynamics Simulation of TIP3P Water Model at 300 K |
M Jayabharath Reddy |
2015 |
QM/MM Simulations of the reaction between Human Carbonic Anhydrase II and Carbon Dioxide |
Ajay Kumar |
2015 |
Molecular Dynamics Simulations of Water and Exohedrally Functionalized Single-Walled Carbon Nanotube in Water |
Navatha Komatireddy |
2015 |
Proton Transfer Pathways in Different Isozymes of Human Carbonic Anhydrase |
Avik Bhattacharjee |
2015 |
Normal Mode Analysis of Complex Systems |