N. K.  Gaur, Goyal, V. Durani, Kulkarni, K., and Makde, R. D., ?Machine learning classifiers aid virtual screening for efficient design of mini-protein therapeutics?, Bioorganic & Medicinal Chemistry Letters, vol. 38, p. 127852, 2021.

N. K.  Gaur, Ghosh, B., Goyal, V. Durani, Kulkarni, K., and Makde, R. D., ?Evolutionary conservation of protein dynamics: insights from all-atom molecular dynamics simulations of `peptidase' domain of Spt16?, Journal of Biomolecular Structure and Dynamics, vol. 41, no. 4, pp. 1445-1457, 2023.

N. K.  Gaur, Khakerwala, Z., and Makde, R. D., ?Design of human ACE2 mimic miniprotein binders that interact with RBD of SARS-CoV-2 variants of concerns?, Journal of Biomolecular Structure & Dynamics, 2024.

A.  Bhoite, Gaur, N. K., Palange, M., Kontham, R., Gupta, V., and Kulkarni, K., ?Structure of epoxide hydrolase 2 from Mangifera indica throws light on the substrate specificity determinants of plant epoxide hydrolases?, Biochemical and Biophysical Research Communications, vol. 733, p. 150444, 2024.