Model  Receptor Protein

URMI ROY
urmi@clarkson.edu

 


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Protein Modeling and Protein Chemistry
Protein Dynamics and Protein Simulations

Contact Information

Department of Chemistry & Biomolecular Science
Clarkson University,
Potsdam, NY 13699-5820
E-mail: urmi@clarkson.edu
Web: https://people.clarkson.edu/~urmi/
ORCiD ID: https://orcid.org/0000-0003-0928-0574

ResearchGate Profile

Google Scholar Citation

Education

Ph.D., Indian Institute of Chemical Biology, Jadavpur University, Calcutta, India (2002)
Specialization: Nuclear Medicine and Drug Design

Doctoral Thesis: Kit Formulation of Technetium-99m Cysteine For Myocardial Infarct Imaging.
Thesis Adviser: Late Dr. Some Nath Banerjee, Former Assistant Director & Head, Department of Nuclear Medicine, Indian Institute of Chemical Biology, Calcutta, India

M.Sc., Zoology, Calcutta University, India (1992)
Specialization: Advanced Cytology & Genetics
Standing: First Class (equivalent overall letter grade: A)

B.Sc., Zoology (Honors), with minors in Chemistry and Botany, Calcutta University, India (1990). Standing: Second Class (equivalent overall letter grade: B+)

Present Affiliation
  • Adjunct Research Associate Professor, Department of Chemistry & Biomolecular Science, Clarkson University, Potsdam, NY 13699
Research Interests

My current research interest is in the field of Structural Biology, and I am particularly interested in Protein Chemistry and Protein Modeling. My research focuses mostly on the molecular interactions between ligands and receptors, and I am interested in exploring their applications for innovative drug discovery. The specific aspects of my ongoing research are:

  • Modeling of Receptor Proteins
  • Protein-Peptide/Protein-Protein Docking
  • Identification of Ligand-Receptor Interactions at the Interface
  • Solvation Effect (Explicit Solvation and Molecular Dynamics Simulation)
  • Protein-Protein Interaction (PPI) Network: Identification of Functional Partners for Potential Protein Receptor using PPI Network
  • Educational Protein Modeling for Undergraduates
  • Metalloproteins and Implications of Metal ions in Biological Systems
  • Structural Immunology (computational) and Immunoinformatics
              o Structural Biology of SARS-CoV-2: original strain, variants
                 and subvariants
              o Virus Structure
              o Host-Virus Interactions
              o Immunomodulatory and Proinflammatory Cytokines
                            
               : Implications for Cellular Signalling Processes
Recent Research Collaborations

Research experience in the areas of Biochemistry, Structural Biochemistry, Proteomics and Protein Modeling in collaboration with research groups at Clarkson University.

Past Appointments

Visiting Research Associate Professor, Department of Chemistry & Biomolecular Science, Clarkson University, Potsdam, NY 13699 (2012-2013)

Senior Research Fellow, Department of Nuclear Medicine, Indian Institute of Chemical Biology, Calcutta, India (1995-1999)

Junior Research Fellow, Dept of Nuclear Medicine, Indian Institute Of Chemical Biology, Calcutta, India. (1993-1995)

Publications and Patent

30. U. Roy, Computational Investigation of Selected Spike Protein Mutations in SARS-CoV-2: Delta, Omicron, and Some Circulating Subvariants, Pathogens 13(1), 10 (2024). https://doi.org/10.3390/pathogens13010010. This article has been included in the Special Issue SARS-CoV-2 Variants Research and Vaccines.

29. P. R. Fatouros, U. Roy, S. Sur, Implications of SARS-CoV-2 Spike Protein Interactions with Zn-bound form of ACE2: A Computational Structural Study, BioMetals 36, 903-912 (2023). doi: https://doi.org/10.1007/s10534-023-00491-z . This article has been included in "PubMed Central COVID-19 Collection" by Springer Nature.

28. U. Roy, Host–Virus Interactions in Japanese Encephalitis Virus, Zoonotic Disease 2(3), 117-125 (2022). https://doi.org/10.3390/zoonoticdis2030012. This article belongs to the Special Issue Feature Papers of Zoonotic Diseases 2021–2022).

27. U. Roy, Comparative Structural Analyses of Selected Spike Protein-RBD Mutations in SARS-CoV-2 Lineages, .Immunologic Research 70, 143-151 (2022). doi: 10.1007/s12026-021-09250-z. This article has been included in "PubMed Central COVID-19 Collection" by Springer Nature.

26. P. R. Fatouros, U. Roy, S. Sur, Modeling Substrate Coordination to Zn-Bound Angiotensin Converting Enzyme 2, International Journal of Peptide Research and Therapeutics 28: 2 (2022). https://link.springer.com/article/10.1007/s10989-022-10373-6

25. U. Roy, Role of N501Y Mutation in SARS-CoV-2 Spike Protein Structure, (2021). Preprint doi: 10.20944/preprints202106.0238.v1

24. U. Roy, Insight into the Structures of Interleukin-18 Systems, Computational Biology and Chemistry 88, 107353 (2020). https://doi.org/10.1016/j.compbiolchem.2020.107353. This article has been included in "PubMed Central COVID-19 Collection" by Elsevier.

23. U. Roy, Structural and Molecular Analyses of Functional Epitopes and Escape Mutants in Japanese Encephalitis Virus Envelope Protein Domain III, Immunologic Research 68, 81-89 (2020). https://doi.org/10.1007/s12026-020-09130-y. This article has been included in "PubMed Central COVID-19 Collection" by Springer Nature.

22. U. Roy, 3D Modeling of Tumor Necrosis Factor Receptor and Tumor Necrosis Factor-Bound Receptor Systems, Molecular Informatics 38 (5), 1800011 (2019).
doi: 10.1002/minf.201800011
.

21. U. Roy, Structure and Function of an Inflammatory Cytokine, Interleukin-2, Analyzed using the Bioinformatic Approach, The Protein Journal 38, 525-536 (2019). doi: 10.1007/s10930-019-09833-8.

20. U. Roy, Structural Modeling of Tumor Necrosis Factor: A Protein of Immunological Importance, Biotechnology and Applied Biochemistry 64, 454-463 (2017). doi: 10.1002/bab.1523.
-This article has been selected as editor's choice and has also been mentioned on the journal's cover page. The inaugural “In This Issue: Issue Highlights” feature of this journal has mentioned this paper (p 453).

19. U. Roy, Structural Characterizations of the Fas Receptor and the Fas-Associated Protein with Death Domain Interactions, The Protein Journal 35, 51-60 (2016).
DOI:10.1007/s10930-015-9646-6
.

18. U. Roy, Structural Biology of Tumor Necrosis Factor Demonstrated for Undergraduate Instruction by Computer Simulation, Biochemistry and Molecular Biology Education 44, 246 -255 (2016). doi 10.1002/bmb.20937.
-Featured
article in BAMBED May/June 2016.

17. Book Chapter: U. Roy, A. G. Woods, I. Sokolowska, C. C. Darie, Utility of Computational Structural Biology in Mass Spectrometry, Chapter 6. Advancements of Mass Spectrometry in Biomedical Research, Eds. A. G. Woods & C. C. Darie, Advances in Experimental Medicine and Biology Series 806, 107-128 (2014). ISBN 978-3-319-06067-5, Springer.

16. A. G. Ngounou Wetie, I. Sokolowska, A. G. Woods, U. Roy, K. Deinhardt, C. C. Darie, Protein-protein interactions: switch from classical methods to proteomics and bioinformatics-based approaches, Cellular and Molecular Life Sciences 71, 205-228 (2014). - Review.

15. U. Roy, A. G. Woods, I. Sokolowska, C. C. Darie, Structural investigation of HSP70-HSP90 and HSP90-TDF interactions. Mod Chem Appl 2: 126 (2014).

14. U. Roy, A. G. Woods, I. Sokolowska, C. C. Darie, Structural evaluation and analyses of tumor differentiation factor. The Protein Journal 32, 512-518 (2013).

13. . I. Sokolowska, A. G. Ngounou Wetie, U. Roy, A. G. Woods, and C. C. Darie, Mass spectrometry investigation of glycosylation on the NXS/T Sites in recombinant glycoproteins. Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics 1834, 1474-1483 (2013).

12. A. G. Ngounou Wetie, I. Sokolowska, A. G. Woods, U. Roy, J. A. Loo, C. C. Darie, Investigation of stable and transient protein-protein interactions: past, present and future, Proteomics 13, 538-557 (2013).
-Review. Included in the Journal's Special Issue: "REVIEWS 2013". PDF
Most Accessed Article in 8/2013, 9/2013, 10/2013 and 11/2012 10/2013

11. I. Sokolowska, A. G. Woods, M. A. Gawinowicz, U. Roy, and C. C. Darie, Characterization of Tumor Differentiation Factor (TDF) and its receptor (TDF-R), Cellular and Molecular Life Sciences 70, 2835-2848 (2013) -Review.

10. U. Roy, I. Sokolowska, A. G. Woods, C. C. Darie, Tumor differentiation factor (TDF) and its receptor (TDF-R): is TDF-R an inducible complex with multiple docking sites? Mod Chem Appl 1 (3) (2013). PDF
Most Viewed Article.

9. U. Roy, I. Sokolowska, A. G. Woods, C. C. Darie, Structural investigation of Tumor Differentiation Factor (TDF), Biotechnology and Applied Biochemistry 59, 445-450 (2012).
This article was selected for Editor's Choice: Nov/Dec 2012 - Jan/Feb 2013.

Most Accessed 1/2013-12/2013.

8. I. Sokolowska, A. G. Woods, M. A. Gawinowicz, U. Roy, and C.C. Darie, Identification of a potential tumor differentiation factor receptor candidate in prostate cancer cells, FEBS Journal 279, 2579-2594 (2012).

7. I. Sokolowska, A. G. Woods, M. A. Gawinowicz, U. Roy, and C.C. Darie, Identification of a potential tumor differentiation factor (TDF) receptor from steroid-responsive and steroid-resistant breast cancer cells, The Journal of Biological Chemistry 287, 1719-33 (2012).

6. U. Roy and L. A. Luck, Cysteine residues in heavy metal binding proteins: structural insights and comparison with leucine binding protein, Journal of Chemistry and Chemical Engineering 5, 771-777 (2011).

5. M.C. Debnath, U. Roy, K.K. Halder, B.R. Sarkar, S. Sinha and S. Ganguly, Technetium-99m cysteine; A novel radiopharmaceutical for detection of experimental myocardial infarction in rats, Current Radiopharmaceuticals 3, 290-296 (2010). DOI: 10.2174/1874471011003040290.

4. U. Roy and L. A. Luck, Molecular modeling of estrogen receptor using molecular operating environment, Biochemistry and Molecular Biology Education 35, 238-243. (2007). PDF
[This undergraduate educational paper was highlighted as an explicatory contemporary paper on structural biochemistry published in BAMBED, RCSB PDB Newsletter, Summer 2008, Number 38, Education corner].

3. M.C. Debnath, U. Roy, K.K. Halder, B.R. Sarkar, S. Sinha and S. Ganguly, Technetium-99m cysteine; A novel radiopharmaceutical for detection of experimental myocardial infarction in rats, Current Radiopharmaceuticals 3, 290-296 (2010). DOI: 10.2174/1874471011003040290.

2. U. Mitra, S.Mukherjee and S. Banerjee, Sulpher to nitrogen benzoyl transfer in protected aminothiol ligand, Indian Journal of Nuclear Medicine, Issue 1, January 1995 [Published under my maiden name].

1. S. Banerjee, U. Mitra, M. Chatterjee, A process for the preparation of technetium chelates with thiolate protected ligands useful for nuclear imaging study, Indian patent filed number 613/DEL/2000 [Patent filed under my maiden name].

h-index: 13 (Source: Google scholar)

Recent Presentations and Posters

18. P. Fatouros*, U. Roy, S. Sur, Modeling the SARS-CoV-2 Receptor ACE2 Indicates that Protein-Bound Zn Affects Distant Protein Stability and Interactions, The Journal of Immunology (The American Association of Immunologists) 210, Issue 1_Supplement (2023) https://doi.org/10.4049/jimmunol.210.Supp.249.23
    Presented by P. Fatouros* at IMMUNOLOGY2023 conference, Washington DC. (* Honors student co-advised with Dr. S. Sur).

17. P. Fatouros, S. Sur, U. Roy, Modeling Inhibitor Coordination to Zn-Bound Angiotensin Converting Enzyme 2, Talk presented by P. Fatouros* at eRAPS, Summer 2020, Clarkson University, NY.

16. U. Roy, Structure and Function of an Inflammatory Cytokine, Interleukin-2 and its Implications in Drug Design, Poster presented at 32nd Center for Advanced Materials Processing Annual Technical Meeting, May 21 2019, Syracuse, NY.

15. U. Roy, Modeling and Structure based Immunoinformatic Analysis of the Fas Receptor and the Fas-Associated Protein with Death Domain, Poster presented at 29th Center for Advanced Materials Processing Annual Technical Meeting, May 19 2016, Canandaigua, NY.

14. U. Roy, Insight into the Structure of Tumor Necrosis Factor: A Protein of Immunological Importance, Poster presented at 28th Center for Advanced Materials Processing Annual Technical Meeting, May 21 2015, Canandaigua, NY.

13. A. G. Ngounou Wetie, I. Sokolowska, U. Roy, A. G. Woods, and C. C. Darie, Mass Spectrometry Analysis of NXS/T Glycosylation Sites in Recombinant Glycoproteins, - Poster presented at 2014 Eastern Analytical Symposium & Exposition (EAS), November 2014, Somerset NJ.

12. Guest Lecturer for Biochemistry course (BY450/BY650/CM460/CM560), "Protein Structure", September 2014, Clarkson University, Potsdam, NY.

11. A. G. Ngounou Wetie, I. Sokolowska, U. Roy, A. G. Woods, and C. C. Darie, Mass Spectrometry Analysis of NXS/T Glycosylation Sites in Recombinant Glycoproteins, - Poster presented at i) 62nd ASMS Conference on Mass Spectrometry and Allied Topics, June 16, 2014, Baltimore Convention Center, Baltimore, MD.; ii) The 10th Annual Protein and Antibody Engineering Summit (PEGS), May 2014, Boston, MA.; iii) Graduate Student Symposium, May 20, 2014, SUNY Buffalo, Buffalo, NY.; iv) NNY ACS Meeting - Fifth Annual Undergraduate and Graduate Chemistry & Biology Research Symposium, April 26, 2014, SUNY Plattsburgh, Plattsburgh, NY.

10. U. Roy, A. G. Woods, C. C. Darie, Molecular Dynamics Simulation of Tumor Differentiation Factor Peptide (TDF-P1), Poster presented at CAMP Annual Technical Meeting, May 15 2014, Saratoga Springs, NY.

9. K. L. Wormwood, A. G. Ngounou Wetie, I. Sokolowska, K. M. Beglinger, J. W. Mattingly, U. Roy, J. P. Ryan, A. G. Woods, C. C. Darie, Proteomic Investigation of Sera and Saliva from Children with Autism Spectrum Disorder and Matched Controls, Poster presented at NNY ACS Meeting-- Fifth Annual Undergraduate and Graduate Chemistry & Biology Research Symposium, April 26, 2014, SUNY Plattsburgh, Plattsburgh, NY AND Graduate Student Symposium, May 20, 2014, SUNY Buffalo, Buffalo, NY.

8. A. G. Ngounou Wetie, I. Sokolowska, U. Roy, A. G. Woods, C.C. Darie, Proteomic Investigation of the Tumor Differentiation Factor (TDF)-induced Cell Differentiation, Poster presented at The 2nd Annual School of Arts & Science Graduate Student Symposium, December 6th, 2013, Clarkson University, Potsdam, NY.

7. Guest Lecturer for Biochemistry course (BY450/BY650/CM460/CM560), "3D Protein Structure", September 2013, Clarkson University, Potsdam, NY.

6. K. L. Wormwood, A. G. Ngounou Wetie, I. Sokolowska, K. M. Beglinger, J. W. Mattingly, U. Roy, J. P. Ryan, A. G. Woods, C. C. Darie, Proteomic Investigation of Sera and Saliva from Children with Autism Spectrum Disorder and Matched Controls, - Poster presented at i) 16th Annual SURE, August 1, 2013, Clarkson University, NY.; ii) The 2013 Smith-Lemli-Opitz Family and Medical Conference, June, 2013, Pittsburgh, PA.; iii) 61ST ASMS Conference on Mass Spectrometry and Allied Topics, June 13, 2013, Minneapolis Convention Center, Minneapolis, Minnesota.; iv) NNY ACS Meeting, April 20, 2013, Saint Lawrence University, Canton, NY.; v) 15th Annual SURE, April 13, 2013, Clarkson University, NY.

5. K. M. Beglinger, A. G. Ngounou Wetie, I. Sokolowska, K. L. Wormwood, J. W. Mattingly, U. Roy, J. P. Ryan, A. G. Woods and C. C. Darie, Proteomic investigation of saliva from children with Autism Spectrum Disorder (ASD) and matched controls during circadian rhythmicity, - Poster presented at i) The 2013 Smith-Lemli-Opitz Family and Medical Conference, June, 2013, Pittsburgh, PA.; ii) 61ST ASMS Conference on Mass Spectrometry and Allied Topics, June 13, 2013, Minneapolis Convention Center, Minneapolis, Minnesota.; iii) NNY ACS Meeting, April 20, 2013, Saint Lawrence University, Canton, NY.; iv) 15th Annual SURE, April 13, 2013, Clarkson University, NY.

4. A. G. Ngounou Wetie, I. Sokolowska, P. Yang; U. Roy, A. G. Woods, C.C. Darie, Proteomic Investigation of the Tumor Differentiation Factor (TDF)-induced Cell Differentiation, Poster presented at 61ST ASMS Conference on Mass Spectrometry and Allied Topics, June 10, 2013, Minneapolis Convention Center, Minneapolis, Minnesota.

3. I. Sokolowska, A. G. Ngounou Wetie, U. Roy, C. Talbot A. G. Woods, and C. C. Darie, Mass Spectrometry Analysis of NXS/T Glycosylation Sites in Recombinant Glycoproteins, Poster presented at 61ST ASMS Conference on Mass Spectrometry and Allied Topics, June 11, 2013, Minneapolis Convention Center, Minneapolis, Minnesota.

2. U. Roy, I. Sokolowska, A. G. Woods and C. C. Darie, Structural Investigation of Tumor Differentiation Factor (TDF) and its Receptor (TDF-R), Poster presented at CAMP Annual Technical Meeting, May 16 2013, Saratoga Springs, NY.

1. U. Roy, Basic Web Design, Talk presented: International Research Experiences for Students- Advanced Materials for a Sustainable Development (IRES-AMSD) Summer Students, May 2013, Clarkson University, Potsdam NY.

Professional Service

Reviewer of manuscripts for: Biotechnology Journal, Computers in Biology and Medicine, Computational and Structural Biotechnology Journal, Frontiers in Oncology, International Journal of Molecular Sciences, Journal of Cell Communication and Signaling, Journal of Chemical Education, Molecules, Nature Communications, Pharmaceuticals, Pharmaceutics, Toxics, Viruses, Virus Genes and Virus Research.

Computer Skill

Operating systems: UNIX, Linux, Windows 9x/me/XP/7

Languages: Java, C++ (some), HTML, PHP, JavaScript, Visual Basic

Database Systems: MS Access, SQL (some)

Applications Software: Microsoft Office, Corel Draw, Adobe Photo Deluxe, Dreamweaver, Flash, Fireworks, Origin

Biological Modeling Package: Accelrys Discovery Studio 4, 3.5 and 3.1; Accelrys Materials Studio 6, Biosym/Insight II; Molecular Operating Environment (MOE); Rasmol; Rastop; Pymol; Swiss PDB Viewer (Deepview); Protein Explorer; Chime; Jmol; UCSF Chimera.

Recent Web Designs and Web Maintenance works

Center for Advanced Materials Processing, Clarkson University

Department of Chemistry & Biomolecular Science, Clarkson University

The Shipley Center for Innovation, Clarkson University

International Research Experiences for Students: Advanced Materials for a Sustainable Development
Demonstrated "Web-design" Workshop for "IRES-AMSD" Summer REU Students, Clarkson University, Potsdam, NY (May 2011, May 2012 and May 2013)

Clarkson Club Web Site

79th ACS Colloid and Surface Science Symposium

Center for Quantum Device Technology Conference

Numerous personal websites (mostly for various faculty members at Clarkson University)

Community Service

Volunteer for American Cancer Society Spring Daffodil Sale: 2000-2006

Volunteer for Potsdam Chamber of Commerce Ives Park Planting Project: 2000

Volunteer for American Red Cross Blood Drive: 2000

Plant Sale volunteer for Potsdam Humane Society: 2003

Clarkson Club Web Designer: 2000-2007

Volunteer work for Haiti Relief Fund Function, Potsdam, NY: 2010

References

Available upon request.