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Current research group

 

Current PhD Students

Name

Year

Thesis/project title

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

 

M.Sc Students

Name

Year

Thesis/project title

Lalita Dharua
2016
Geometry optimization of simple molecular structure
Payal Maroti Kulmethe
2016
Python based programming for simple systems

 

Alumni

 

PhD Students

Name

Year

Thesis/project title

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

 

M.Sc Students

Name

Year

Thesis/project title

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

 

 

 

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