... towards excellence in science

An Autonomous Institution, Under the Ministry of Education, Government of India

Susmita Roy

Assistant Professor
Dept: Chemical Sciences (DCS)
E-mail: susmita.roy [at]

All Publications:

  1. Mainan, Avijit and Roy, Susmita*. 2023."Dynamic Counterion Condensation Model Decodes Functional Dynamics of RNA Pseudoknot in SARS-CoV-2: Control of Ion-Mediated Pierced Lasso Topology." Journal Of Physical Chemistry Letters, 14, 10402
  2. Sarkar, Raju; Singh, Rishabh K and Roy, Susmita*. 2023."Hierarchical Hydration Dynamics of RNA with Nano-Water-Pool at Its Core." Journal of Physical Chemistry B, 127, 6903
  3. Jolly, Mohit K* and Roy, Susmita *. 2022."Emergent Dynamics of Biological Networks (Editorial)." J Biosci, 47, 82
  4. Nayak, Sonali P and Roy, Susmita *. 2022."Effects of immunosuppressants on T-cell dynamics: Understanding from a generic coarse-grained immune network model.." J Biosci, 47, 70
  5. Sangeet, Satyam; Sarkar, Raju; Mohanty, Saswat K. and Roy, Susmita *. 2022."Quantifying Mutational Response to Track the Evolution of SARS-CoV-2 Spike Variants: Introducing a Statistical-Mechanics-Guided Machine Learning Method.." J. Phys. Chem. B, 126, 7895
  6. Ramachandran, Vysakh; Mainan, Avijit and Roy, Susmita*. 2022."Dynamic effects of the spine of hydrated magnesium on viral RNA pseudoknot structure." Phys. Chem. Chem. Phys., 24, 24570
  7. Nandi, Sujay Kumar; Sarkar, Raju; Jaiswar, Akhilesh; Roy, Susmita * and Haldar, Debasish. 2022."Miniature ?-Hairpin Mimetic by Intramolecular Hydrogen Bond and C–H···pi Interactions." ACS Omega, 7, 17245
  8. Kulkarni, Prakash; Leite, Vitor B. P; Roy, Susmita and et, al.. 2022."Intrinsically disordered proteins: Ensembles at the limits of Anfinsen's dogma." Biophysics Rev. (AIP), 3, 011306
  9. Karmi, Ola; Marjault, Henri Baptiste; Bai, Fang; Roy, Susmita and al., et. 2022."A VDAC1-mediated NEET protein chain transfers [2Fe-2S] clusters between the mitochondria and the cytosol and impacts mitochondrial dynamics.." Proceedings of the National Academy of Sciences (PNAS), 119, 2121491119
  10. Kulkarni, Prakash; Achuthan, Srisairam; Bhattacharya, Supriyo; Jolly, Mohit K; Leite, Vitor B.P.; Orban, John; Roy, Susmita; Rangarajan, Govindan and Sagia, Ravi. 2021."Protein conformational dynamics and phenotypic switching.." Biophysical Review, 13, 1127-1138
  11. Prusty, Sangram; Sarkar, Raju; Chakraborty, Amrita and Roy, Susmita*. 2021."Correlation in Domain Fluctuations Navigates Target Search of a Viral Peptide along RNA." J. Phys. Chem. B, 125, 12678
  12. Sarkar, Raju; Jaiswar, Akhilesh; Hennelly, Scott; Onuchic, Jose *; Sanbonmatsu, Karissa * and Roy, Susmita *. 2021."Chelated Magnesium Logic Gate Regulates Riboswitch Pseudoknot Formation." Journal of Physical Chemistry B, 125, 6479
  13. Junior, Antonio B. Oliveira; Lin, Xingcheng; Kulkarni, Prakash; Onuchic, José N; Roy, Susmita* and Leite, Vitor B. P.*. 2021."Exploring Energy Landscapes of Intrinsically Disordered Proteins: Insights into Functional Mechanisms." J. Chem. Theory Comput., 17, 3178-3187
  14. Nayak, Sonali Priyadarshini and Roy, Susmita *. 2021."Immune phase transition under steroid treatment." Physical Review E, 103, 062401
  15. Roy, Susmita *; Jaiswar, Akhilesh and Sarkar, Raju. 2020."Dynamic Asymmetry Exposes 2019-nCoV Prefusion Spike." J. Phys. Chem. Lett., 11, 7021-7027
  16. Roy, Susmita * and Bagchi, Biman *. 2020."Fluctuation theory of immune response: A statistical mechanical approach to understand pathogen induced T-cell population dynamics." J. Chem. Phys., 153, 045107
  17. Lipper, Colin H; Stofleth, Jason T; Bai, Fang; Roy, Susmita; Mittler, Ron; Nechushtai, Rachel; Onuchic, Jose N and Jennings, Patricia A. 2019."Redox-dependent gating of VDAC by mitoNEET." Proceedings of the National Academy of Sciences (USA), 116, 19924
  18. Roy, Susmita; Hennelly, Scott P; Lammert, Heiko; Onuchic, Jose N and Sanbonmatsu, Karissa Y. 2019."Magnesium controls aptamer-expression platform switching in the SAM-I riboswitch." Nucleic Acids Research, 47, 3158–3170
  19. Lin, Xingcheng; Kulkarni, Prakash; Bocci, Federico; Schafer, Nicholas P; Roy, Susmita and al., et. 2019."Structural and Dynamical Order of a Disorderd Protein:Molecular Insights into Conformational Switching of PAGE4 at the System Level." Biomolecules, 9, 77
  20. Lin, Xingcheng; Roy, Susmita; Jolly, Mohit Kumar; Bocci, Federico; Schafer, Nicholas; Tsai, Min Yeh; Kulkarni, Prakash; Orban, John; Grishaev, Alexander; Weninger, Keith; Rangarajan, Govindan; Levine, Herbert and Onuchic, José N. 2018."PAGE4 and Conformational Switching: Insights from Molecular Dynamics Simulations and Implications for Prostate Cancer." Journal of Molecular Biology, 430, 2422-2438
  21. Roy, Susmita; Onuchic, José N and Sanbonmatsu, Karissa Y. 2017."Cooperation between magnesium pre-organization and metabolite binding controls collapse of the SAM-I riboswitch. (Feature and Cover Article) ." Biophysical Journal, 113, 348-359
  22. Roy, Susmita; Lammert, Heiko; Hayes, Ryan L; Chen, Bin; LeBlanc, Regan; Dayie, Theodore Kwaku; Onuchic, José N and Sanbonmatsu, Karissa Y. 2017."A magnesium-induced triplex pre-organizes the SAM-II riboswitch.." PLOS Computational Biology, 13, e1005406
  23. Roy, Susmita; Yashonath, Subramanian and Bagchi, Biman. 2015."Mode coupling theory analysis of electrolyte dynamics : Time dependent diffusion and dynamic structure factor." J. Chem. Phys. , 142, 124502
  24. Sarkar, Sarmistha; Banerjee, Saikat; Roy, Susmita; Ghosh, Rikhia; Ray, Partha Pratim and Bagchi, Biman. 2015."Composition dependent non-ideality in aqueous binary mixtures as a signature of avoided spinodal decomposition." J. Chem. Sci., 127, 49–59
  25. Bagchi, Kushal and Roy *, Susmita. 2014."Sensitivity of water dynamics to biologically significant surfaces of monomeric Insulin: Role of topology and electrostatic Interactions." J. Phys. Chem. B , 118, 3805
  26. Roy, Susmita; Shrinivas, Krishna and Bagchi, Biman. 2014."A stochastic chemical dynamic approach to correlate autoimmunity and optimal vitamin-D range.." PLoS ONE , 9, e100635
  27. Roy, Susmita and Bagchi, Biman. 2014."A comparative study of protein unfolding in aqueous urea and DMSO solutions: Surface polarity,solvent specificity and sequence of secondary structure melting.." J.Chem.Phys., B118, 5691
  28. Hazra, Milan Kumar; Roy, Susmita and Bagchi, Biman. 2014."Hydrophobic hydration driven self-assemblyof Curcumin in water: Similarities to nucleation and growth under large metastability ,and an analysis of water dynamics at heterogeneous surface.." J.Chem.Phys., 141, 18C501
  29. Ghosh, Rikhia; Banerjee, Saikat; Hazra, Milan; Roy, Susmita and Bagchi, Biman. 2014."Sensitivity of polarization to the nature of protein-water interactions: Study of biological water in four different protein-water system.." J.Chem.Phys., 141, 22D531
  30. Ghosh, Rikhia; Roy, Susmita and Bagchi, Biman. 2014."Multidimensional free energy surface of unfolding of HP-36: Microscopic origin of ruggedness .." J.Chem.Phys., 141, 135101
  31. Roy, Susmita and Bagchi, Biman. 2013." Solvation dynamics of Tryptophan in water-dimethyl sulfoxide binary mixture: In search of molecular origin of composition dependent multiple anomalies.." J. Chem. Phys, 139, 034308
  32. Ghosh, Rikhia; Roy, Susmita and Bagchi, Biman. 2013."Solvent sensitivity of protein unfolding: Dynamical study of Chicken Villin Head-piece Subdomain in water-ethanol binary mixture.." J. Phys. Chem., B117, 15625
  33. Roy, Susmita and Bagchi, Biman. 2012." Free energy barriers for escape of water molecules from protein hydration layer.." J. Phys. Chem., B116, 2958
  34. Roy, Susmita; Jana, Biman and Bagchi, Biman. 2012." Dimethyl sulfoxide induced structural transformations and non-monotonic concentration dependence of conformational fluctuation around active site of Lysozyme.." J. Phys. Chem., 136, 115103
  35. Roy, Susmita and Bagchi, Biman. 2012."Chemical unfolding of Chicken Villin Headpiece in aqueous dimethyl sulfoxide solution: cosolvent concentration dependence, pathway, and microscopic mechanism.." J. Phys. Chem., B117, 4488
  36. Ghosh, Rikhia; Roy, Susmita and Bagchi, Biman. 2011." Fluctuation quench and hydrophobic collapse of polymers and biopolymers in water-DMSO binary mixture at low DMSO concentrations.." J.Indian Chem.Soc, 88, 1223
  37. Banerjee, Saikat; Roy, Susmita and Bagchi, Biman. 2010."Enhanced pair hydrophobicity in the water-dimethylsulfoxide (DMSO) binary mixture at low DMSO concentrations.." J. Phys. Chem., B114, 12875
  38. Roy, Susmita and Bagchi, Biman. 2010."Theoretical and computational analysis of static and dynamic anomalies in water-DMSO binary mixture at low DMSO concentrations.." J. Phys. Chem, B115, 685