Back to Concern Department

Chemistry

Faculty

Amita (Pathak) Mahanty

Avik Samanta

Biswarup Jash

C Retna Raj

Chandra Chowdhury

Debashis Ray

Dibakar Dhara

Ganesan Mani

Ganesh Venkataraman

Kiran Ramakant Gore

Kumar Biradha

Madhab Chandra Das

Manish Bhattacharjee

Mintu Halder

Modhu Sudan Maji

Narayan Dhuleep Pradeep Singh

Nilmoni Sarkar

Nirmalya Bag

Papri Chakraborty

Partha Pratim Jana

Piyush Mishra

Pradip Kumar Chakraborty

Rajakumar Ananthakrishnan

Rajarshi Samanta

Rambabu Reddi

Sabyashachi Mishra

Samik Nanda

Sanjib Kumar Patra

Sanjoy Bandyopadhyay

Santanu Panda

Shubhendu Palei

Srabani Taraphder

Sukanta Mandal

Suman Kalyan Samanta

Swagata Dasgupta

Tapas Debsharma

Sanjoy Bandyopadhyay, IIT Kharagpur

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

Responsibilities

Head, Chemistry

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

Co-Principal Investigator

Ph. D. Students

Apurba Manna

Area of Research: Computational Chemistry and Molecular Modeling

Arun Chakrabortty

Area of Research: Molecular Modeling

Dipayan Sarder

Area of Research: Theoretical and Computational Chemistry

Gourab Saha

Area of Research: Computational Chemistry

Patatri Sarkar

Area of Research: Theoretical and Computational Chemistry

Priyabrata Dash

Area of Research: Bio-molecular modeling

Journal

Current understanding on the microscopic effects of intrinsically disordered protein aggregates on the interfacial solvent properties by Jana A. K., Khatua P. , Bandyopadhyay S. J. Chem. Sci. 137 95- (2025)
Exploring the structure and stability of pentameric amyloid beta peptide aggregate in aqueous ammonium-based ionic liquid solutions by Sahoo S., Bandyopadhyay S. Phys. Chem. Chem. Phys. 27 7650-7664 (2025)
Unraveling the effects of purine and pyrimidine based ionic liquids on G-quadruplex by Sarder D., Bandyopadhyay S. J. Phys. Chem. B 129 9138-9150 (2025)
Elucidating the microscopic properties of a beta-barrel protein and the solvent confined in and around it by Saha G., Bandyopadhyay S. Phys. Chem. Chem. Phys. 27 9755-9766 (2025)
Probing the degree of restriction in solvent dynamics at the interface of a protein-RNA complex by Chakrabortty A., Bandyopadhyay S. J. Phys. Chem. B 129 4143-4158 (2025)
Investigating the restricted dynamical environment in and around A-beta peptide oligomers in aqueous ionic liquid solution by Sahoo S., Bandyopadhyay S. J. Phys. Chem. B 129 1214-1228 (2025)
Conformational properties of poly(A)-binding protein complexed with poly(A) RNA by Chakrabortty A., Mondal S. , Bandyopadhyay S. J. Phys. Chem. B 128 6449-6462 (2024)
Antifreeze protein activity: From ice binding to ice growth inhibition by Midya U. S., Bandyopadhyay S. Adv. Theo. Simul. 7 2400642- (2024)
Ice recrystallization unveils the binding mechanism operating at a diffused interface by Midya U. S., Bandyopadhyay S. J. Phys. Chem. B 128 1170-1178 (2024)
Microscopic undertanding of the conformational stability of aggregated non-amyloid beta components of alpha-synuclein by Mondal S., Ghanta K. P., Bandyopadhyay S. J. Chem. Inf. Model 63 1542-1555 (2023)
Elucidating the sluggish water dynamics at the ice-binding surface of the hyperactive Tenebrio molitor antifreeze protein by Midya U. S., Bandyopadhyay S. J. Phys. Chem. B 127 121-132 (2023)
Impact of an ionic liquid on amino acid side chains: A perspective from molecular silumation studies by Ghanta K. P., Mondal S. , Hajari T. , Bandyopadhyay S. J. Chem. Inf. Model 63 959-972 (2023)
Conformational properties of Abeta peptide oligomers in aqueous ionic liquid solution: Insights from molecular simulation studies by Sahoo S., Pal T. , Mondal S. , Ghanta K. P., Bandyopadhyay S. J. Phys. Chem. B 127 10960-10973 (2023)
Vibrational spectrum and randomness of water at the interface of a protein DNA complex by Mondal S., Ghanta K. P., Mondal S. , Bandyopadhyay S. Theo. Chem. Acct. 142:75 - (2023)
Exploring the heterogeneous dynamical environment at the interface of A 42 peptide in aqueous ionic liquid solution by Pal T., Sahoo S. , Ghanta K. P., Bandyopadhyay S. J. Phys. Chem. B 127 5808-5820 (2023)
Counteraction effects of ammonium based ionic liquids on urea induced protein denaturation: A comprehensive molecular simulation study by Ghanta K. P., Bandyopadhyay S. J. Phys. Chem. B 127 7251-7265 (2023)
Exploring heterogeneous dynamical environment around an ensemble of Abeta-42 peptide monomer conformations by Khatua P., Gupta M. , Bandyopadhyay S. J. Chem. Inf. Model 62 3453-3462 (2022)
Exploring the dynamic heterogeneity at the interface of a protein in aqueous ionic liquid solutions by Ghanta K. P., Mondal S. , Bandyopadhyay S. J. Phys. Chem. B 126 7271-7285 (2022)
Dynamical heterogeneity at the interface of an intrinsically disordered peptide by Mondal S., Ghanta K. P., Bandyopadhyay S. J. Chem. Inf. Model 62 1942-1955 (2022)
Computational investigation of conformational fluctuations of Abeta-42 monomers in aqueous ionic liquid mixtures by Pal T., Sahoo S. , Ghanta K. P., Bandyopadhyay S. J. Mol. Liq. 368 120779- (2022)
In silico studies to predict the role of solvent in guiding the conformations of intrinsically disordered peptides and their aggregated protofilaments by Khatua P., Mondal S. , Gupta M. , Bandyopadhyay S. ACS Omega 7 43337-43345 (2022)
Importance of solvent in guiding the conformational properties of an intrinsically disordered peptide by Mondal S., Mondal S. , Bandyopadhyay S. Langmuir 37 14429-14442 (2021)
Contrasting effects of ionic liquids of varying degree of hydrophilicity on the conformational and interfacial properties of a globular protein by Ghanta K. P., Mondal S. , Mondal S. , Bandyopadhyay S. J. Phys. Chem. B 125 9441-9453 (2021)
Heterogeneous dynamical environment at the interface of a protein-DNA complex by Mondal S., Bandyopadhyay S. Langmuir 36 4567-4581 (2020)
Effect of aggregated Abeta protofilaments on intermolecular vibrational spectrum of confined water by Khatua P., Mondal S. , Bandyopadhyay S. J. Chem. Sci. 132 10- (2020)
Microscopic understanding of the effect of ionic liquid on protein from molecular simulation studies by Ghanta K. P., Pal T. , Mondal S. , Bandyopadhyay S. J. Phys. Chem. B 124 3909-3921 (2020)
Effects of metal ions on Abeta-42 peptide conformations from molecular simulation studies by Khatua P., Mondal S. , Bandyopadhyay S. 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 by Mondal S., Bandyopadhyay S. J. Chem. Inf. Model 59 4427-4437 (2019)
Intermolecular dynamics of water: Suitability of reactive interatomic potential by Prasad D., Mitra N. , Bandyopadhyay S. J. Phys. Chem. B 123 6529-6535 (2019)
Operation of Kelvin effect in the activities of an antifreeze protein: A molecular dynamics simulation study by Midya U. S., Bandyopadhyay S. 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 by Khatua P., Bandyopadhyay S. J. Chem. Phys. 149 065101- (2018)
Role of polar and nonpolar groups in the activity of antifreeze proteins: A molecular dynamics simulation study by Midya U. S., Bandyopadhyay S. J. Phys. Chem. B 122 9389-9398 (2018)
Dynamical crossover of water confined within the amphiphilic nanocores of aggregated amyloid beta peptides by Khatua P., Bandyopadhyay S. Phys. Chem. Chem. Phys. 20 14835-14845 (2018)
Hydration behavior along the folding pathways of Trpzip4, Trpzip5 and Trpzip6 by Gupta M., Khatua P. , Chakravarty C. , Bandyopadhyay S. J. Phys. Chem. B 122 1560-1572 (2018)
Microscopic understanding of the conformational features of a protein-DNA complex by Mondal S., Chakraborty K. , Bandyopadhyay S. Phys. Chem. Chem. Phys. 19 32459-32472 (2017)
Sensitivity of folding free energy landscapes of Trpzips to mutations in the hydrophobic core by Gupta M., Khatua P. , Chakravarty C. , Bandyopadhyay S. Phys. Chem. Chem. Phys. 19 22813-22825 (2017)
Size-dependent conformational features of Abeta(17-42) protofilaments from molecular simulation studies by Khatua P., Bandyopadhyay S. J. Chem. Inf. Model 57 2378-2392 (2017)
In-silico studies of the early stages of aggregation of Abeta-42 peptides by Khatua P., Bandyopadhyay S. J. Chem. Sci. 129 899-909 (2017)
Interfacial water arrangement in the ice-bound state of an antifreeze protein: A molecular dynamics simulation study by Midya U. S., Bandyopadhyay S. Langmuir 33 5499-5510 (2017)
Water structure around hydrophobic amino acid side chain analogs using different water models by Hajari T., Bandyopadhyay S. J. Chem. Phys. 146 225104- (2017)
Effect of protein DNA complex formation on the intermolecular vibrational density of states of interfacial water by Chakraborty K., Bandyopadhyay S. 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 by Gupta M., Nayar D. , Chakravarty C. , Bandyopadhyay S. Phys. Chem. Chem. Phys. 18 32796-32813 (2016)
Conformational features of A42 peptide monomer and its interaction with surrounding solvent by Khatua P., Jose J. C., Sengupta N. , Bandyopadhyay S. Phys. Chem. Chem. Phys. 18 30144-30159 (2016)
Thermodynamics of complex structures formed between single-stranded DNA oligomers and the KH domains of the far upstream element binding protein by Chakraborty K., Sinha S. K., Bandyopadhyay S. J. Chem. Phys. 144 205105- (2016)
Sensitivity of protein glass transition to choice of water model for Trp-cage mini-protein by Gupta M., Chakravarty C. , Bandyopadhyay S. J. Chem. Theory. Comput. 12 5643-5655 (2016)
Exploring ion induced folding of a single-stranded DNA oligomer from molecular simulation studies by Chakraborty K., Khatua P. , Bandyopadhyay S. Phys. Chem. Chem. Phys. 18 15899-15910 (2016)
Microscopic dynamics of water around the unfolded structures of barstar at room temperature by Pal S., Chakraborty K. , Khatua P. , Bandyopadhyay S. 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 by Chakraborty K., Bandyopadhyay S. 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 by Chakraborty K., Bandyopadhyay S. J. Chem. Phys. (Among Most Read Articles in 2015) 142 015101- (2015)
Correlated conformational motions of the KH domains of Far Upstream Element binding protein complexed with single-stranded DNA oligomers by Chakraborty K., Bandyopadhyay S. J. Phys. Chem. B 119 10998-11009 (2015)
Excess entropy and crystallization in Stillinger-Weber and Lennard-Jones fluids by Dhabal D., Nguyen A. H., Singh M. , Khatua P. , Molinero V. , Bandyopadhyay S. , Chakravarty C. J. Chem. Phys. 143 164512- (2015)
Correlated dynamical crossovers of the hydration layer of a single-stranded DNA oligomer by Chakraborty K., Bandyopadhyay S. 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 by Jose J. C., Khatua P. , Bansal N. , Sengupta N. , Bandyopadhyay S. J. Phys. Chem. B 118 11591-11604 (2014)
Hydration behavior at the ice-binding surface of the antifreeze protein tmAFP by Midya U. S., Bandyopadhyay S. J. Phys. Chem. B 118 4743-4752 (2014)
In-silico studies of the properties of water hydrating a small protein by Sinha S. K., Jana M. , Chakraborty K. , Bandyopadhyay S. J. Chem. Phys. 141 22502- (2014)
Effects of protein conformational flexibilities and electrostatic interactions on the lowfrequency vibrational spectrum of hydration water by Pal S., Bandyopadhyay S. 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 by Pal S., Bandyopadhyay S. Chem. Phys. 420 35-43 (2013)
Thermal unfolding of barstar and the properties of interfacial water around the unfolded forms by Pal S., Bandyopadhyay S. J. Chem. Phys. 140 235101- (2013)
Computer simulation studies of biomolecular hydration by Pal S., Chakraborty K. , Midya U. S., Khatua P. , Bandyopadhyay S. ISRAPS Bull. 25 77-83 (2013)
Molecular dynamics simulation of a single-stranded DNA with heterogeneous distribution of nucleobases in aqueous medium by Chakraborty K., Mantha S. , Bandyopadhyay S. J. Chem. Phys. 139 075103- (2013)
Molecular dynamics study of beta-cyclodextrin-phenylalanine (1:1) inclusion complex in aqueous medium by Jana M., Bandyopadhyay S. 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 by Pal S., Bandyopadhyay S. Langmuir 29 1162-1173 (2013)
Conformational flexibility of a protein carbohydrate complex and the structure and ordering of surrounding water by Jana M., Bandyopadhyay S. Phys. Chem. Chem. Phys. 14 6621-6631 (2012)
Polar solvation dynamics of lysozyme from molecular dynamics studies by Sinha S. K., Bandyopadhyay S. J. Chem. Phys. 136 185102- (2012)
Restricted dynamics of water around a protein carbohydrate complex: Computer simulation studies by Jana M., Bandyopadhyay S. J. Chem. Phys. 137 055102- (2012)
Locally heterogeneous dynamics of water around lysozyme: A computer simulation study by Sinha S. K., Bandyopadhyay S. Phys. Chem. Chem. Phys. 14 899-913 (2012)
Conformational fluctuations of a protein DNA complex and the structure and ordering of water around it by Sinha S. K., Bandyopadhyay S. J. Chem. Phys. 135 245104- (2011)