Chemistry

Faculty

Amita (Pathak) Mahanty

Anoop Ayyappan

Biswarup Jash

C Retna Raj

Debashis Ray

Dibakar Dhara

Ganesan Mani

Ganesh Venkataraman

Joykrishna Dey

Kiran Ramakant Gore

Kumar Biradha

Madhab Chandra Das

Manish Bhattacharjee

Mintu Halder

Modhu Sudan Maji

Narayan Dhuleep Pradeep Singh

Nilmoni Sarkar

Nirmalya Bag

Partha Pratim Jana

Pradip Kumar Chakraborty

Rajakumar Ananthakrishnan

Rajarshi Samanta

Sabyashachi Mishra

Samik Nanda

Sanjib Kumar Patra

Sanjoy Bandyopadhyay

Santanu Panda

Srabani Taraphder

Sukanta Mandal

Suman Kalyan Samanta

Swagata Dasgupta

Sanjoy Bandyopadhyay

Professor

Chemistry

+91-3222-283344

sanjoy@chem.iitkgp.ac.in

Awards and Accolades

Personal Webpage Bio Sketch

PhD and Postdoc positions are available. If interested, please send me an e-mail with CV |

Research Areas

1. Hydration properties of biomoloecules
2. Protein-ligand complexes
3. Intrinsically disordered proteins
4. Protein folding
5. Model membranes
6. Self-assembled molecular films at interfaces

All Publications

No Record Found.

Completed Projects

Principal Investigator

Effects of Ionic Liquids on Proteins in Aqueous Environment from Computer Simulation Studies

Co-Principal Investigator

Development of a Hybrid Continuum to Atomistic Scale Solver for Multiscale Flow Problems National Supercomputing Mission (NSM)

Ph. D. Students

Arun Chakrabortty

Area of Research: Molecular Modeling

Dipayan Sarder

Area of Research: Theoretical and Computational Chemistry

Gourab Saha

Area of Research: Computational Chemistry

Priyabrata Dash

Area of Research: Bio-molecular modeling

Subhadip Sahoo

Area of Research: Computational Biology

Journal

Impact of an ionic liquid on amino acid side chains: A perspective from molecular silumation studies Ghanta K. P., Mondal S. , Hajari T. , Bandyopadhyay S. By J. Chem. Inf. Model 63 959-972 (2023)
Elucidating the sluggish water dynamics at the ice-binding surface of the hyperactive Tenebrio molitor antifreeze protein Midya U. S., Bandyopadhyay S. By J. Phys. Chem. B 127 121-132 (2023)
Exploring the heterogeneous dynamical environment at the interface of A 42 peptide in aqueous ionic liquid solution Pal T., Sahoo S. , Ghanta K. P., Bandyopadhyay S. By J. Phys. Chem. B 127 5808-5820 (2023)
Vibrational spectrum and randomness of water at the interface of a protein DNA complex Mondal S., Ghanta K. P., Mondal S. , Bandyopadhyay S. By Theo. Chem. Acct. 142:75 - (2023)
Microscopic undertanding of the conformational stability of aggregated non-amyloid beta components of alpha-synuclein Mondal S., Ghanta K. P., Bandyopadhyay S. By J. Chem. Inf. Model 63 1542-1555 (2023)
In silico studies to predict the role of solvent in guiding the conformations of intrinsically disordered peptides and their aggregated protofilaments Khatua P., Mondal S. , Gupta M. , Bandyopadhyay S. By ACS Omega 7 43337-43345 (2022)
Exploring heterogeneous dynamical environment around an ensemble of Abeta-42 peptide monomer conformations Khatua P., Gupta M. , Bandyopadhyay S. By J. Chem. Inf. Model 62 3453-3462 (2022)
Exploring the dynamic heterogeneity at the interface of a protein in aqueous ionic liquid solutions Ghanta K. P., Mondal S. , Bandyopadhyay S. By J. Phys. Chem. B 126 7271-7285 (2022)
Dynamical heterogeneity at the interface of an intrinsically disordered peptide Mondal S., Ghanta K. P., Bandyopadhyay S. By J. Chem. Inf. Model 62 1942-1955 (2022)
Computational investigation of conformational fluctuations of Abeta-42 monomers in aqueous ionic liquid mixtures Pal T., Sahoo S. , Ghanta K. P., Bandyopadhyay S. By J. Mol. Liq. 368 120779- (2022)
Contrasting effects of ionic liquids of varying degree of hydrophilicity on the conformational and interfacial properties of a globular protein Ghanta K. P., Mondal S. , Mondal S. , Bandyopadhyay S. By J. Phys. Chem. B 125 9441-9453 (2021)
Importance of solvent in guiding the conformational properties of an intrinsically disordered peptide Mondal S., Mondal S. , Bandyopadhyay S. By Langmuir 37 14429-14442 (2021)
Heterogeneous dynamical environment at the interface of a protein-DNA complex Mondal S., Bandyopadhyay S. By Langmuir 36 4567-4581 (2020)
Effect of aggregated Abeta protofilaments on intermolecular vibrational spectrum of confined water Khatua P., Mondal S. , Bandyopadhyay S. By J. Chem. Sci. 132 10- (2020)
Microscopic understanding of the effect of ionic liquid on protein from molecular simulation studies Ghanta K. P., Pal T. , Mondal S. , Bandyopadhyay S. By J. Phys. Chem. B 124 3909-3921 (2020)
Effects of metal ions on Abeta-42 peptide conformations from molecular simulation studies Khatua P., Mondal S. , Bandyopadhyay S. By J. Chem. Inf. Model 59 2879-2893 (2019)
Flexibility of the binding regions of a protein-DNA complex and the structure and ordering of interfacial water Mondal S., Bandyopadhyay S. By J. Chem. Inf. Model 59 4427-4437 (2019)
Intermolecular dynamics of water: Suitability of reactive interatomic potential Prasad D., Mitra N. , Bandyopadhyay S. By J. Phys. Chem. B 123 6529-6535 (2019)
Dynamical crossover of water confined within the amphiphilic nanocores of aggregated amyloid beta peptides Khatua P., Bandyopadhyay S. By Phys. Chem. Chem. Phys. 20 14835-14845 (2018)
Hydration behavior along the folding pathways of Trpzip4, Trpzip5 and Trpzip6 Gupta M., Khatua P. , Chakravarty C. , Bandyopadhyay S. By J. Phys. Chem. B 122 1560-1572 (2018)
Operation of Kelvin effect in the activities of an antifreeze protein: A molecular dynamics simulation study Midya U. S., Bandyopadhyay S. By J. Phys. Chem. B 122 3079-3087 (2018)
Understanding the microscopic orogin behind heterogeneous properties of water confined in and around Abeta(17 42) protofilaments Khatua P., Bandyopadhyay S. By J. Chem. Phys. 149 065101- (2018)
Role of polar and nonpolar groups in the activity of antifreeze proteins: A molecular dynamics simulation study Midya U. S., Bandyopadhyay S. By J. Phys. Chem. B 122 9389-9398 (2018)
Water structure around hydrophobic amino acid side chain analogs using different water models Hajari T., Bandyopadhyay S. By J. Chem. Phys. 146 225104- (2017)
Microscopic understanding of the conformational features of a protein-DNA complex Mondal S., Chakraborty K. , Bandyopadhyay S. By Phys. Chem. Chem. Phys. 19 32459-32472 (2017)
Sensitivity of folding free energy landscapes of Trpzips to mutations in the hydrophobic core Gupta M., Khatua P. , Chakravarty C. , Bandyopadhyay S. By Phys. Chem. Chem. Phys. 19 22813-22825 (2017)
Size-dependent conformational features of Abeta(17-42) protofilaments from molecular simulation studies Khatua P., Bandyopadhyay S. By J. Chem. Inf. Model 57 2378-2392 (2017)
In-silico studies of the early stages of aggregation of Abeta-42 peptides Khatua P., Bandyopadhyay S. By J. Chem. Sci. 129 899-909 (2017)
Interfacial water arrangement in the ice-bound state of an antifreeze protein: A molecular dynamics simulation study Midya U. S., Bandyopadhyay S. By Langmuir 33 5499-5510 (2017)
Exploring ion induced folding of a single-stranded DNA oligomer from molecular simulation studies Chakraborty K., Khatua P. , Bandyopadhyay S. By Phys. Chem. Chem. Phys. 18 15899-15910 (2016)
Effect of protein DNA complex formation on the intermolecular vibrational density of states of interfacial water Chakraborty K., Bandyopadhyay S. By Phys. Chem. Chem. Phys. 18 7780-7788 (2016)
Comparison of hydration behaviour and conformational preferences of Trp-cage miniprotein in different rigid-body water models Gupta M., Nayar D. , Chakravarty C. , Bandyopadhyay S. By Phys. Chem. Chem. Phys. 18 32796-32813 (2016)
Thermodynamics of complex structures formed between single-stranded DNA oligomers and the KH domains of the far upstream element binding protein Chakraborty K., Sinha S. K., Bandyopadhyay S. By J. Chem. Phys. 144 205105- (2016)
Conformational features of A42 peptide monomer and its interaction with surrounding solvent Khatua P., Jose J. C., Sengupta N. , Bandyopadhyay S. By Phys. Chem. Chem. Phys. 18 30144-30159 (2016)
Sensitivity of protein glass transition to choice of water model for Trp-cage mini-protein Gupta M., Chakravarty C. , Bandyopadhyay S. By J. Chem. Theory. Comput. 12 5643-5655 (2016)
Correlated conformational motions of the KH domains of Far Upstream Element binding protein complexed with single-stranded DNA oligomers Chakraborty K., Bandyopadhyay S. By J. Phys. Chem. B 119 10998-11009 (2015)
Excess entropy and crystallization in Stillinger-Weber and Lennard-Jones fluids Dhabal D., Nguyen A. H., Singh M. , Khatua P. , Molinero V. , Bandyopadhyay S. , Chakravarty C. By J. Chem. Phys. 143 164512- (2015)
Microscopic dynamics of water around the unfolded structures of barstar at room temperature Pal S., Chakraborty K. , Khatua P. , Bandyopadhyay S. By J. Chem. Phys. (Among Most Read Articles in 2015) 142 055102- (2015)
Dynamics of water around the complex structures formed between the KH domains of Far Upstream Element binding protein and single-stranded DNA molecules Chakraborty K., Bandyopadhyay S. By J. Chem. Phys. 143 045106- (2015)
Effect of temperature on the low-frequency vibrational spectrum and relative structuring of hydration water around a single-stranded DNA Chakraborty K., Bandyopadhyay S. By J. Chem. Phys. (Among Most Read Articles in 2015) 142 015101- (2015)
Correlated dynamical crossovers of the hydration layer of a single-stranded DNA oligomer Chakraborty K., Bandyopadhyay S. By J. Phys. Chem. B 118 413-422 (2014)
Microscopic hydration properties of the Abeta (1 42) peptide monomer and the globular protein ubiquitin: A comparative molecular dynamics study Jose J. C., Khatua P. , Bansal N. , Sengupta N. , Bandyopadhyay S. By J. Phys. Chem. B 118 11591-11604 (2014)
Hydration behavior at the ice-binding surface of the antifreeze protein tmAFP Midya U. S., Bandyopadhyay S. By J. Phys. Chem. B 118 4743-4752 (2014)
In-silico studies of the properties of water hydrating a small protein Sinha S. K., Jana M. , Chakraborty K. , Bandyopadhyay S. By J. Chem. Phys. 141 22502- (2014)
Computer simulation studies of biomolecular hydration Pal S., Chakraborty K. , Midya U. S., Khatua P. , Bandyopadhyay S. By ISRAPS Bull. 25 77-83 (2013)
Molecular dynamics simulation of a single-stranded DNA with heterogeneous distribution of nucleobases in aqueous medium Chakraborty K., Mantha S. , Bandyopadhyay S. By J. Chem. Phys. 139 075103- (2013)
Molecular dynamics study of beta-cyclodextrin-phenylalanine (1:1) inclusion complex in aqueous medium Jana M., Bandyopadhyay S. By J. Phys. Chem. B 117 9280-9287 (2013)
Importance of protein conformational motions and electrostatic anchoring sites on the dynamics and hydrogen bond properties of hydration water Pal S., Bandyopadhyay S. By Langmuir 29 1162-1173 (2013)
Thermal unfolding of barstar and the properties of interfacial water around the unfolded forms Pal S., Bandyopadhyay S. By J. Chem. Phys. 140 235101- (2013)
Effects of protein conformational flexibilities and electrostatic interactions on the lowfrequency vibrational spectrum of hydration water Pal S., Bandyopadhyay S. By J. Phys. Chem. B 117 5848-5856 (2013)
Effects of protein conformational motions in the native form and non-uniform distribution of electrostatic interaction sites on interfacial water Pal S., Bandyopadhyay S. By Chem. Phys. 420 35-43 (2013)
Restricted dynamics of water around a protein carbohydrate complex: Computer simulation studies Jana M., Bandyopadhyay S. By J. Chem. Phys. 137 055102- (2012)
Locally heterogeneous dynamics of water around lysozyme: A computer simulation study Sinha S. K., Bandyopadhyay S. By Phys. Chem. Chem. Phys. 14 899-913 (2012)
Conformational flexibility of a protein carbohydrate complex and the structure and ordering of surrounding water Jana M., Bandyopadhyay S. By Phys. Chem. Chem. Phys. 14 6621-6631 (2012)
Polar solvation dynamics of lysozyme from molecular dynamics studies Sinha S. K., Bandyopadhyay S. By J. Chem. Phys. 136 185102- (2012)
Conformational fluctuations of a protein DNA complex and the structure and ordering of water around it Sinha S. K., Bandyopadhyay S. By J. Chem. Phys. 135 245104- (2011)