Publications

A. Kulshrestha, S. N. Punnathanam, K. G. Ayappa, "Finite temperature string method with umbrella sampling using path collective variables: Application to secondary structure change in a protein” Soft Matter (2022), 18 (39), 7593-7603.

A. Kulshrestha, S. N. Punnathanam, R. Roy, K. G. Ayappa, (2023), "Cholesterol catalyzes unfolding in membrane inserted motifs of the pore forming protein cytolysin A” Bio. J. (2023), 122 (20), 4068-4081. (Selected for the cover page)

A. Kulshrestha, S. Maurya, T. Gupta, R. Roy, S. N. Punnathanam, K. G. Ayappa, "Conformational flexibility is a key determinant for the lytic activity of the pore-forming protein, Cytolysin A” J. Phys. Chem. B (2023), 127 (1), 69-84.

A. Kulshrestha, Ph.D. Thesis, (2023) "Computational study of membrane driven secondary structural changes in proteins" 

A. Kulshrestha, T. M. Phan, A. Rizuan, P. Mohanty, J. Mittal, "Multiscale simulations elucidate the mechanism of polyglutamine aggregation and the role of flanking domains in fibril polymorphism" J. Phys. Chem. B (2025), 129 (43), 11205-11219

A. Kulshrestha, S. Lall, A. Banerjee,  S. Gosavi, "Transmembrane domain dynamics and RBD coupling modulate SARS-CoV-2 spike transition kinetics" (Under preparation) 

A. Kulshrestha, J. Mittal, "The shrinking nucleus: How polyglutamine length dictates nucleus size and stability" (under preparation)

L. P. Jayanthi, A. Kulshrestha,  S. Gosavi, "Kinetic accessibility influences the folding landscape of switchable protein" (Under preparation)

N. M. Bahuguna, A. Kulshrestha, S. N. Punnathanam, K. G. Ayappa, (2025), "Preferential binding of cardiolipin with N-terminus of CM15 influences the membrane insertion of the antimicrobial peptide" (under preparation)

A. Sannigrahi, D. Chakraborty, R. Moral, V. H. Rai, A. Kulshreshtha, M. V. Challil, K. G. Ayappa, S. Paul, R. Roy, "A lipid-based chaperone mechanism drives membrane pore formation by Cytolysin A" (under preparation)