S.  Kharche, Joshi, M., Sengupta, D., and Chattopadhyay, A., ?Membrane-induced organization and dynamics of the N-terminal domain of chemokine receptor CXCR1: insights from atomistic simulations?, Chemistry and Physics of Lipids, vol. 210, pp. 142-148, 2018.

G. S.  Bhosle, Kharche, S., Kumar, S., Sengupta, D., Maiti, S., and Fernandes, M., ?Superior HIV-1 TAR binders with conformationally constrained R52 arginine mimics in the Tat(48-57) peptide?, Chemmedchem, vol. 13, no. 3, pp. 220-226, 2018.

S.  Kharche, Joshi, M., Chattopadhyay, A., and Sengupta, D., ?Conformational plasticity and dynamic interactions of the N-terminal domain of the chemokine receptor CXCR1?, Plos Computational Biology, vol. 17, no. 5, 2021.

A.  Sonawani, Kharche, S., Dasgupta, D., and Sengupta, D., ?Allosteric modulation of the chemokine receptor-chemokine CXCR4-CXCL12 complex by tyrosine sulfation?, International Journal of Biological Macromolecules, vol. 206, pp. 812-822, 2022.

A.  Sonawani, Kharche, S., Dasgupta, D., and Sengupta, D., ?Graphical Biology Insights into the dynamic interactions at chemokine-receptor interfaces and mechanistic models of chemokine binding?, Journal of Structural Biology, vol. 214, no. 3, p. 107877, 2022.

S.  Kharche, Yadav, M., Hande, V., Prakash, S., and Sengupta, D., ?Improved protein dynamics and hydration in the martini3 coarse-grain model?, Journal of Chemical Information and Modelling , vol. 64, pp. 837-850, 2024.

M.  Yadav, Kharche, S., Prakash, S., and Sengupta, D., ?Benchmarking a dual-scale hybrid simulation framework for small globular proteins combining the CHARMM36 and Martini2 models?, Journal of Molecular Graphics & Modelling, vol. 135, p. 108926, 2025.