Anil R. Mhashal, Chandan Kumar Choudhury, S. Roy, Probing the ATP Induced Conformational Flexibility in PcrA Helicase Protein using Molecular Dynamics Simulation Journal of Molecular Modelling2016, DOI 10.1007/s00894-016-2922-3

Santu Biswas, Sujit Sarkar, Prithvi Raj Pandey, S. Roy, Transferability of Different Classical Force Fields for Right and Left Handed α-helices Constructed from Enantiomeric Amino Acids PCCP2016, DOI:10.1039/C5CP06715D

Prithvi Raj Pandey, Prabhu Dhasaiyan, B L V Prasad, S. Roy, Structural Insight into Self Assembly of Sophorolipids: A Molecular Dynamics Simulation Study, Zeitschrift für Physikalische Chemie, 2016, DOI: 10.1515/zpch-2015-0719

C. K. Choudhury, P. Carbone, S. RoyScalability of coarse-grained potentials generated from iterative Boltzmann inversion for polymers: Case study on polycarbonates Macromolecular Theory and Simulations, 2016 (Accepted)


Swagata Pahari, S. Roy, Structural and conformational properties of polybenzimidazoles in melt and phosphoric acid solution: a polyelectrolyte membrane for fuel cell, RSC Adv, 2015, DOI:10.1039/C5RA22159E

Swagata Pahari, S. Roy, Proton transport mechanism of imidazole, triazole and phosphoric acid mixtures from ab initio molecular dynamics simulations, PCCP, 2015, 17, pp 30551-30559

Anil R. Mhashal, S. Roy, Self-assembly of phospholipids on flat supports, PCCP, 2015,17, pp 31152-31160

Sujit Sarkar , Prithvi Raj Pandey , and S. Roy, Propensity of Self-assembled Leucine-Lysine Diblock Co-polymeric α-helical Peptides to Remain in Parallel and Anti-parallel Alignments in Water,  J. Phys. Chem. B, 2015, 119, pp 9520–9531

M. Kumar, N. G. Patil, C. K. Choudhury, S. Roy, A. V. Ambade, and G. Kumaraswamy*, Compact polar moieties induce lipid-water systems to form discontinuous reverse micellar phase, Soft Matter, 11 (27), 5417 - 5424 (2015)

M. Kumar, N. G. Patil, C. K. Choudhury, S. Roy, A. V. Ambade, and G. Kumaraswamy*, Inside front cover Soft Matter, 2015, 11, 5392-5392

Souvik Chakraborty and S. Roy, Structure of Nanorod Assembly in the Gyroid Phase of Diblock Copolymer, J. Phys. Chem. B, 2015, 119 (22), pp 6803–6812

Subhadip Das, Vikesh Singh Baghel, S. Roy and Rajnish Kumar*, A molecular dynamics study of model SI clathrate hydrates: the effect of guest size and guest–water interaction on decomposition kinetics, Phys. Chem. Chem. Phys., 2015,17, 9509-9518


Prabhu Dhasaiyan, Prithvi Raj Pandey, Nikunjkumar Visaveliya, S. Roy, and B. L. V. Prasad, Vesicle structures from bola-amphiphilic bio-surfactants: Experimental and MD simulation studies on the effect of unsaturation on the sophorolipid self-assemblies, Chemistry - A European Journal, 2014, 20, pp6246-6250

 Prithvi Raj Pandey, S. RoyModel Atomistic Protrusions Favouring Ordering and Retention of Water, PCCP2014, 16, pp15856-158

 Anil R. Mhashal, S. Roy, Characterization of Effect of Gold Nanoparticle on Structure and Fluidity of Lipid Membrane: A Molecular Dynamics Study, 2014, PLOS One,  

DOI: 10.1371/journal.pone.0114152

Choudhary, N., Kumar, R., Baghel, V.S, & Roy, S. Methane hydrate dissociation by thermal stimulation in presence of kinetic inhibitors N-vinylpyrrolidone: experiments and molecular dynamics simulation. ICGH-8, Beijing  2014

Das, S., Kumar R, Roy S, Hydrate stability studies as a function of guest molecule properties through molecular dynamics simulation. ICGH-8, Beijing  2014.DOI: 10.13140/RG.2.1.1872.7525.


Prithvi Raj Pandey, S. Roy, Is it Possible to Change Wettability of Hydrophilic Surface by Changing its Roughness?, J. Phy. Chem. Lett., 2013, 4(21), pp 3692-3697

Swagata Pahari, S. Roy, Evidence and Characterization of Dynamic Heterogeneity in Binary Mixtures of Phosphoric Acid and Benzimidazole, J. Chem. Phys., 2013, 139, pp 154701-154706

Chandan Choudhury, Abhinaw Kumar, S. Roy, Characterization of Conformation and Interaction of Gene Delivery Vector Polyethylenimine with Phospholipid Bilayer at Different Protonation State, Biomacromolecules, 2013, 14(10), pp3759–3768

Vikesh Baghel, Rajnish Kumar; S. RoyHeat Transfer Calculations for Decomposition of Structure I Methane Hydrates by Molecular Dynamics Simulation, J. Phys.Chem. C, 2013, 117(23), pp12172-12182

Souvik Chakraborty, Chandan Choudhury, S.RoyMorphology and Dynamics of Carbon Nanotube in Polycarbonate Carbon Nanotube Composite From Dissipative Particle Dynamics Simulation, Macromolecules, 201346 (9), pp 3631–3638

Chandan Choudhury, S. Roy, Structural and dynamical properties of Polyethylenimine in explicit water at different protonation states: A Molecular Dynamics Study, Soft Matter, 9 (2013), 2269 - 2281

Minal More, Swagata Pahari, S. Roy,  Arun Venkatnathan,  Characterization of structure and dynamics of phosphoric acid doped benzimidazole mixtures: A molecular dynamics study, J. Mol. Mod., 201319(1)109-118 

DOI: 10.1007/s00894-012-1519-8


Swagata Pahari, Chandan  Choudhury, Prithvi Raj Pandey,  Minal More,  Arun Venkatnathan,  S. Roy, Molecular Dynamics Simulation of Phosphoric Acid Doped Monomer of Polybenzimidazole: A Potential Component of Polymer Electrolyte Membrane of fuel cell, J. Phys. Chem. B, 116 (2012) 7357

Souvik Chakraborty, S.RoyStructural, Dynamical, and Thermodynamical Properties of Carbon Nanotube Polycarbonate, J. Phys. Chem B, 116 (2012), 3083–3091

P.R.Pandey, S.RoyDistinctions in Early Stage Unwinding Mechanisms of Zwitterionic, Capped and Neutral Forms of Different α-Helical Homopolymeric Peptides, J. Phys. Chem. B, ·    116 (2012), 4731-4740

S. RoyParticle based multiscale simulation techniques and application:  Book chapter for Chemical Modeling 9, Royal Society of Chemistry, 2012, 9, 92-134

DOI: 10.1039/9781849734790-00092


P.R.Pandey, S.Roy, Head group mediated water insertion in DPPC bilayer, J. Phys. Chem. B, 115(2011), 3155–3163

Arijit Mallick, Subhadeep Saha, Pradip Pachfule, S. Roy and Rahul Banerjee, Structure and Gas Sorption Behavior of a New Three Dimensional Porous Magnesium Formate Synthesized via in situ Formate Anion Generation Method; J. Inorg. Chem. 50(2011), 1392-1401 

Kamendra P. Sharma, Chandan Kumar Choudhury, Sonal Srivastava, H. Davis, P. R. RajamohananS. Roy, and Guruswamy Kumaraswamy Assembly of Polyethyleneimine in the Hexagonal Mesophase of Nonionic Surfactant: Effect of pH and Temperature, J. Phys. Chem. B  115 (2011), 9059–9069

P.R.Pandey, S.Roy, Early stages of unwinding of zwitterionic alpha-helical homopolymeric peptides, Chem. Phys. Lett., 514 (2011) 330–335


Arijit Mallick, Subhadeep Saha, Pradip Pachfule, S. Roy, Rahul Banerjee, Selective CO2 and H2 adsorption in a chiral magnesium-based metal organic framework (Mg-MOF) with ope metal sites J.Mat.Chem.,20(2010), 9073-9078


 S. Roy and M. Springborg: Structural and Electronic Properties of Indium Phosphide Nanotubes,  J. Phys. Chem C, 113(2009), 81-86

 S. Roy, D. Markova, A. Kumar, M. Klapper and F. Müller-Plathe, Morphology of phosphonic-acid-functionalized block copolymers studied by dissipative particle dynamics, Macromolecules, 42(2009), 841-848


 M. Springborg, Y. Dong, V. G. Grigoryan, V. Tevekeliyska, D. Alamanova, E. Kasabova, S. Roy, J.-O. Joswig, and A. M. Asaduzzaman: Theoretical studies of structural, energetic, and electronic properties of clusters. Z. Phys. Chem. 222 (2008), 387-405

S. Roy, T. M. Ataol and F. Müller-Plathe: Molecular dynamics simulations of heptyl phosphonic acid: a potential polymer component for fuel cell polymer membrane, J. Phys. Chem. B, 112 (2008), 7403-7409.

 J. Gaube, W. David, R. Sanchayan, S. Roy and F. Müller-Plathe: Selective Hydrogenation of 1,5,9-Cyclo-dodecatriene towards Cyclo-dodecene, Advance Catalysis A, Gerneral, 343 (2008), 87-94

Berit Heggen, S. Roy and F. Müller-Plathe, Ab initio modeling of the condensation of phosphonic and methylphosphonic acids: new ionomers for fuel cell polymer membrane, J. Phys. Chem. C; 2008; 112(36), 14209 – 14215

T. Müller, S. Roy, W. Zhao, A. Maaß, D. Reith, Automatic tailoring of parameters for robust and broad range property predictions by simplex optimization, Fluid Phase Equilibria, 274(2008), 27–35


 J. Katriel, S. Roy and M. Springborg: Nonuniversality of commonly used correlation-energy density functionals, J. Chem. Phys., 124 (2006), 234111


 S. Roy and M. Springborg: Theoretical Investigation of the Influence of Ligands on Structural and Electronic Properties of Indium Phosphide Clusters, J. Phys. Chem. A 109 (2005) 1324

  J. Katriel, S. Roy and M. Springborg: Effect of the one-body potential on interelectronic correlation in two-electron systems, J. Chem. Phys., 123(2005), 104104


 M. Springborg, P. Sarkar, S. Roy, and J.O. Joswig: Electronic and Structural Properties of Semiconductor Colloids, Proceed. of 3rd Intern. Conf. “Computational Modeling and Simulation of Materials”, (Acireale, Sicily, Italy, May 30th -June 4th 2004), Eds.: P. Vincenzini et al

J. Katriel, S. Roy and M. Springborg: A study of the adiabatic connection for two-electron systems, J. Chem. Phys. 121 (2004) 12179


 S. Roy and M. Springborg: A Theoretical Study of Structural and Electronic Properties of Naked Stoichiometric and Non-Stoichiometric Indium Phosphide Clusters, J. Phys. Chem. B 107 (2003) 2771


M. Springborg, J.O. Joswig, V.G. Grigoryan, Chr. Gräf, S. Roy, and P. Sarkar: Optimizing Structure for Larger, Finite Systems, Scientific Highlight of the Month, Psi-k Newsletter (Feb. 2002) 99

 J.-O. Joswig, S. Roy, P. Sarkar, and M. Springborg: Stability and Band Gap of Semiconductor Clusters, Chem. Phys. Lett. 365 (2002) 75