Home > Academics > Academic Units > Faculty of Sciences (FoS) > Chemistry > Srabani Taraphder
Professor
Chemistry
The research interest of Prof. Srabani Taraphder centers around computer simulation studies of simple charge transfer reactions in complex environment such as enzymes, their mutational variants and functionalized carbon nanotubes. The group has developed and used extensive computational methods of studying proton transfer reactions using a wide range of simulation methods including: classical and quantum mechanical-molecular mechanical (QM-MM) molecular dynamics simulations; Monte Carlo sampling of high dimensional protein conformational space; Transition path sampling simulations of rare dynamical events in proteins; Determination of reaction coordinates using machine learning based methods; Estimation of free energy and rate along the reaction coordinate of conformational transitions; Multi-dimensional property space analysis for classification of folded and unfolded conformations of proteins; Path search analysis in multi-dimensional property space. Our major aim is to elucidate the structure-function relationship of proteins and nanoscale systems in terms of the overall free energy cost of a reaction catalyzed/supported by these systems.
In the footsteps of an inhibitor unbinding from the active site of human carbonic anhydrase II by Khatua S., Taraphder S. Journal of Biomolecular Structure and Dynamics - (2022)
Nonlinear Reaction Coordinate of an Enzyme Catalyzed Proton Transfer Reaction by Paul T.K., Taraphder S. Journal of Physical Chemistry B 126 1413-1425 (2022)
Molecular Modelling of Two Coordination States of Zn(II) ion at the Active Site of Human Carbonic Anhydrase II by Paul T. K., Taraphder S. Chemical Physics - (Accepted/In-Press)
Molecular modelling of two coordination states of Zn(II) ion at the active site of human carbonic anhydrase II by Paul T.K., Taraphder S. Chemical Physics 549 - (2021)
Coordination Dynamics of Zinc Triggers the Rate Determining Proton Transfer in Human Carbonic Anhydrase II by Paul T. K., Taraphder S. ChemPhysChem 21 1455-1473 (2020)
Orthogonal order parameters to model the reaction coordinate of an enzyme catalyzed reaction by Paul S., Paul T.K., Taraphder S. Journal of Molecular Graphics and Modelling 90 18-32 (2019)
Reaction Coordinate, Free Energy and Rate of Intramolecular Proton Transfer in Human Carbonic Anhydrase II by Taraphder S., Paul S. , Paul T. K. Journal of Physical Chemistry B 122 2851-2866 (2018)
Coupling Protein Dynamics with Proton Transport in Human Carbonic Anhydrase II by Srabani Taraphder, C. Mark Maupin, Jessica M. J. Swanson, and Gregory A. Voth J. Phys. Chem. B 120 8389-8404 (2016)
Functionalized Single Walled Carbon Nanotubes as Template for Water Storage Device by Sanjib Paul and Srabani Taraphder Chem. Phys. 479 42-52 (2016)
Identification of Putative Unfolding Intermediates of the Mutant His-107-Tyr of Human Carbonic Anhydrase II in a Multidimensional Property Space by Puspita Halder and Srabani Taraphder Proteins Structure Function & Bioinformatics 84 726-743 (2016)
Computer Simulation Studies on the pH Dependent Structure and Dynamics of Carbonic Anhydrase IX Science and Engineering Research Board (SERB)
Satyajit Khatua
Area of Research: Computer Simulation Studies of Complex Systems
Divya Rai
Area of Research: Theoretical Physical Chemistry
Kangkan Pradhan
Area of Research: Theoretical Physical Chemistry
Ritwika Dey
Area of Research: Bioorganic Chemistry
Dulal Mondal
Area of Research: Computer Simulation Studies of Complex Systems
Piyasi Garai
Area of Research: Computer Simulation Studies of Proteins
