Dr. Durba Roy 

Associate Professor
Department of Chemistry

Computational Chemistry, Molecular Dynamics Simulation, Polysaccharides, Peptide Toxins, Clays
Birla Institute of Technology & Science, Pilani
Hyderabad Campus
Jawahar Nagar, Kapra Mandal
Dist.-Medchal-500 078
Telangana, India


23. HSA over BSA: Selective detection of Human Serum Albumin via a naphtho

       [2,1-b] furan-based system

      Anamika BandyopadhyayRituparna HazraDurba RoyAnupam Bhattacharya 
      Chem. Asian J. 2024, e202301055

21. Robustness of Heteroaggregates Involving Hydrophobic Cholesterol and its Mimetics

       Rituparna Hazra and Durba Roy*

       Phys. Chem. Chem. Phys., 2023, 25, 27230

20. Control of Anomericity and Glycosidic Linkage on the Mechanics of Polysaccharides

      Sruthi Peesapati and Durba Roy*

      Journal of Chemical Sciences, 2023135, 32.

      Part of the special issue “Interplay of Structure and Dynamics in Reaction Pathways,

      Chemical Reactivity and Biological Systems.” 

19. Free Energy Landscape of Wrapping of Lipid Nanocluster by Polysaccharides

       Rituparna Hazra and Durba Roy*

       Biophysical Chemistry, 2023294, 106956. 

       Cover Article, Vol 294, Biophysical Chemistry

18. Structural and spectroscopic details of polysaccharide - bile acid composites from molecular dynamics simulations

      Sruthi Peesapati and Durba Roy*

     Journal of Biomolecular Structure and Dynamics, 2023, 41, (18), 8782.                                          

17. Cyclic Cystine Knot and its Strong Implication on the Structure and Dynamics

      of Cyclotides

      Jayapriya Venkatesan and Durba Roy* 

      PROTEINS: Structure, Function and Bioinformatics, 2023, 91, 256.      

16. Copper acetate catalysed C–C bond formation en routeto the synthesis of

      spiro indanedione cyclopropylpyrazolones

      Thirupathi Reddy Penjarla, Adarash Kumar Shukla, Rituparna Hazra, Durba Roy,

      Maheshwar Kundarapu, Mudit Dixit and Anupam Bhattacharya 

      Org. Biomol. Chem., 202220, 3779.

15. Pyrrole-pyridine chelating motif on the β-carboline skeleton: Selective Zn2+ sensing

      via inhibition of ESIPT

      Adarash Kumar Shukla, Rituparna Hazra, Pravesh Sharma, Subit Kumar Saha,

      Durba Roy, Onkar Prakash Kulkarni and Anupam Bhattacharya

      Dyes and Pigments, 2022202, 110238.     

14. Monosaccharide Induced Temporal Delay in Cholesterol Self-Aggregation

      Rituparna Hazra and Durba Roy*

      Journal of Biomolecular Structure and Dynamics2023, 41, (8), 3205.

13. Relation between Glycosidic Linkage, Structure and Dynamics of α- and β- Glucans in water

      Sruthi Peesapati, Karuna Anna Sajeevan, Siddhant Kumar Patel and Durba Roy*

      Biopolymers2021112, e23423.

12. Simulation of differential structure and dynamics of disulfide bond isoforms of conopeptide

      AuIB in presence of human α3β4 nAChR

       Karuna Anna Sajeevan and Durba Roy*

       Peptide Science2021113, e24183.

11. Distinctive weak interactions underlie diverse nucleation and small angle scattering behavior

      of aqueous Cholesterol, Cholesteryl hemisuccinate and Glycocholic acid

       Rituparna Hazra and Durba Roy*

       J. Phys. Chem. B 2021125, 612–624.

10. Disulfide-Containing Peptides in the Frame of Peptide Drug Market

       Editorial: Diana Imhof, Durba Roy and Fernando Albericio

       Frontiers in Chemistry, section Medicinal and Pharmaceutical Chemistry2020

       DOI: 10.3389/fchem.2020.586377

9.   Chemical Design and Biomedical Applications of Disulfide-rich Peptides:

      Challenges and Opportunities

       Topic Editors: Diana Imhof, Durba Roy and Fernando Albericio

       Frontiers in Chemistry, section Medicinal and Pharmaceutical Chemistry2020

8.    Iron(III) catalyzed direct C-H functionalization at the C-3 position of chromone for the synthesis

       of fused chromeno-quinoline scaffolds.

       Uday Kumar, Durba Roy and Anupam Bhattacharya

       Tetrahedron Letters2019601895 1898.

7.    Principal Component Analysis of a Conotoxin Delineates the Link Among Peptide Sequence,

       Dynamics and Disulfide Bond Isoforms.

        Karuna Anna Sajeevan and Durba Roy*

        J. Phys. Chem. B, 20191235483 – 5493.

6.    Positional Variation of Monopyridyl-N in Unsymmetrical Anthracenyl π-Conjugates: Difference

       between Solution and Aggregate-State Emission Behavior

       Z. K. Baig, B. Prusti, D. Roy, M. Chakravarty

       ACS Omega, 2019, 4, 5052 – 5063.

5.    Weak Donor-/Strong Acceptor-Linked Anthracenyl π-Conjugates as Solvato(fluoro)chromophore

       and AEEgens: Contrast between Nitro and Cyano Functionality

       Z. K. Baig, B. Prusti, D. Roy, P. K. Sahu, M. Sarkar, A. Sharma, M. Chakravarty

       ACS Omega, 20183, 9114 – 9125

4.    Peptide Sequence and Solvent as Levers to Control Disulfide Connectivity in Multiple Cysteine

       Containing Venom Toxins

       Karuna Anna Sajeevan and Durba Roy*

       J. Phys. Chem. B,  2018122 (22), 5776 – 5789

       DOI: 10.1021/acs.jpcb.8b01437

3.    Aqueous ionic liquids influence the disulfide bond isoform equilibrium in conotoxin AuIB:
       A consequence of  Hofmeister effect?

      Karuna Anna Sajeevan and Durba Roy*

      Biophysical Reviews201810, 769 – 780

      DOI: 10.1007/s12551-017-0391-2  

2.   Temperature dependent molecular dynamics study reveals an ionic liquid induced 310- to

      α-helical switch in a neurotoxin.

      Karuna Anna Sajeevan and Durba Roy*

      Peptide Science2017108, e23009; 

      Cover Article, May 2017 issue of Peptide Science

1.   Scrambling of Disulfide Bond Scaffolds in neurotoxin AuIB: A Molecular Dynamics

      Simulation Study

      Durba Roy* and Madhavkrishnan Lakshminarayanan

      Peptide Science2016106, 196 – 209


Publications 2003-2014