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 Modelling, 2016, DOI 10.1007/s00894-016-2922-3Santu 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 PCCP, 2016, 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. Roy, Scalability of coarse-grained potentials generated from iterative Boltzmann inversion for polymers: Case study on polycarbonates Macromolecular Theory and Simulations, 2016 (Accepted) 2015 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  2014 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. Roy, Model Atomistic Protrusions Favouring Ordering and Retention of Water, PCCP, 2014, 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. 2013 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 DOI: 10.1021/jz401946v
 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 DOI: 10.1063/1.4824767  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 DOI: 10.1021/bm4011408  Vikesh Baghel, Rajnish Kumar; S. Roy, Heat Transfer Calculations for Decomposition of Structure I Methane Hydrates by Molecular Dynamics Simulation, J. Phys.Chem. C, 2013, 117(23), pp12172-12182 DOI: 10.1021/jp4023772  Souvik Chakraborty, Chandan Choudhury, S.Roy, Morphology and Dynamics of Carbon Nanotube in Polycarbonate Carbon Nanotube Composite From Dissipative Particle Dynamics Simulation, Macromolecules, 2013, 46 (9), pp 3631–3638 DOI: 10.1021/ma302425s  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., 2013, 19(1), 109-118  2012 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 DOI: 10.1021/jp301117m  Souvik Chakraborty, S.Roy, Structural, Dynamical, and Thermodynamical Properties of Carbon Nanotube Polycarbonate, J. Phys. Chem B, 116 (2012), 3083–3091 DOI: 10.1021/jp212220m  P.R.Pandey, S.Roy, Distinctions in Early Stage Unwinding Mechanisms of Zwitterionic, Capped and Neutral Forms of Different α-Helical Homopolymeric Peptides, J. Phys. Chem. B, ·
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DOI: 10.1021/jp301556x  S. Roy, Particle based multiscale simulation techniques and application: Book chapter for Chemical Modeling 9, Royal Society of Chemistry, 2012, 9, 92-134  2011 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 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 2009 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 2008M. 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 2006 J. Katriel, S. Roy and M. Springborg: Nonuniversality of commonly used correlation-energy density functionals, J. Chem. Phys., 124 (2006), 234111 2005S. 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 2004 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 2003S. 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 2002 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 |