S.  Sarkar, Pandey, P. Raj, and Roy, S., ?Propensity of self-assembled leucine-lysine diblock copolymeric alpha-helical peptides to remain in parallel and antiparallel alignments in water?, Journal of Physical Chemistry B, vol. 119, no. 30, pp. 9520-9531, 2015.

S.  Pahari and Roy, S., ?Proton transport mechanism of imidazole, triazole and phosphoric acid mixtures from ab initio molecular dynamics simulations?, Physical Chemistry Chemical Physics, vol. 17, no. 45, pp. 30551-30559, 2015.

A. R.  Mhashal, Choudhury, C. Kumar, and Roy, S., ?Probing the ATP-induced conformational flexibility of the PcrA helicase protein using molecular dynamics simulation?, Journal of Molecular Modeling, vol. 22, no. 3, p. 54, 2016.

S.  Sarkar, Chakraborty, S., and Roy, S., ?Phase diagram of self-assembled sophorolipid morphologies from mesoscale simulations?, Journal of Molecular Liquids, vol. 254, pp. 198-207, 2018.