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N. Choudhary, Das, S., Roy, S., and Kumar, R., Effect of polyvinylpyrrolidone at methane hydrate-liquid water interface. application in flow assurance and natural gas hydrate exploitation, Fuel, vol. 186, pp. 613-622, 2016.
A. R. Mhashal and Roy, S., Free energy of bare and capped gold nanoparticles permeating through a lipid bilayer, Chemphyschem, vol. 17, no. 21, pp. 3504-3514, 2016.
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.
C. Kumar Choudhury, Carbone, P., and Roy, S., Scalability of coarse-grained potentials generated from iterative boltzmann inversion forpolymers: case study on polycarbonates, Macromolecular Theory and Simulations, vol. 25, no. 3, pp. 274-286, 2016.
S. Pahari and Roy, S., Structural and conformational properties of polybenzimidazoles in melt and phosphoric acid solution: a polyelectrolyte membrane for fuel cells, RSC Advances, vol. 6, no. 10, pp. 8211-8221, 2016.
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.
P. Sharma, Roy, S., and Karimi-Varzaneh, H. Ali, Validation of force fields of rubber through glass-transition temperature calculation by microsecond atomic-scale molecular dynamics simulation, Journal of Physical Chemistry B, vol. 120, no. 7, pp. 1367-1379, 2016.