P. Raj Pandey and Roy, S., ?Early stages of unwinding of zwitterionic alpha-helical homopolymeric peptides?, Chemical Physics Letters, vol. 514, no. 4-6, pp. 330-335, 2011.

P. Raj Pandey and Roy, S., ?Headgroup mediated water insertion into the DPPC billayer: a molecular dynamics study?, Journal of Physical Chemistry B, vol. 115, no. 12, pp. 3155-3163, 2011.

P. Raj Pandey and Roy, S., ?Distinctions in early stage unwinding mechanisms of zwitterionic, capped, and neutral forms of different alpha-helical homopolymeric peptides?, Journal of Physical Chemistry B, vol. 116, no. 16, pp. 4731-4740, 2012.

S.  Pahari, Choudhury, C. Kumar, Pandey, P. Raj, More, M., Venkatnathan, A., and Roy, S., ?Molecular dynamics simulation of phosphoric acid doped monomer of polybenzimidazole: a potential component polymer electrolyte membrane of fuel cell?, Journal of Physical Chemistry B, vol. 116, no. 24, pp. 7357-7366, 2012.

P. Raj Pandey and Roy, S., ?Is it possible to change wettability of hydrophilic surface by changing its roughness??, Journal of Physical Chemistry Letters, vol. 4, no. 21, pp. 3692-3697, 2013.

P. Raj Pandey and Roy, S., ?Model atomistic protrusions favouring the ordering and retention of water?, Physical Chemistry Chemical Physics, vol. 16, no. 30, pp. 15856-15865, 2014.

P.  Dhasaiyan, Pandey, P. Raj, Visaveliya, N., Roy, S., and Prasad, B. L. V., ?Vesicle structures from bolaamphiphilic biosurfactants: experimental and molecular dynamics simulation studies on the effect of unsaturation on sophorolipid self-assemblies?, Chemistry-A European Journal, vol. 20, pp. 6246-6250, 2014.

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.

P. Raj Pandey, Dhasaiyan, P., Prasad, B. L. V., and Roy, S., ?Structural insight into self assembly of sophorolipids: a molecular dynamics simulation study?, Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics, vol. 230, no. 5-7, pp. 819-836, 2016.

S.  Biswas, Sarkar, S., Pandey, P. Raj, and Roy, S., ?Transferability of different classical force fields for right and left handed alpha-helices constructed from enantiomeric amino acids?, Physical Chemistry Chemical Physics, vol. 18, no. 7, pp. 5550-5563, 2016.

S. Sengupta Chowdhury, Pandey, P. Raj, Kumar, R., and Roy, S., ?Effect of shape of protrusions and roughness on the hydrophilicity of a surface?, Chemical Physics Letters, vol. 658, pp. 34-39, 2017.