Lab Home | Phone | Search
Center for Nonlinear Studies  Center for Nonlinear Studies
 Colloquia Archive 
 Postdoc Seminars Archive 
 Quantum Lunch 
 Quantum Lunch Archive 
 CMS Colloquia 
 Q-Mat Seminars 
 Q-Mat Seminars Archive 
 P/T Colloquia 
 Kac Lectures 
 Kac Fellows 
 Dist. Quant. Lecture 
 Ulam Scholar 
 CNLS Fellowship Application 
 Student Program 
 Past Visitors 
 History of CNLS 
 Maps, Directions 
 CNLS Office 
Srirupa Chakraborty

CNLS Postdoctoral Research Associate

Computational modeling and simulations of biomolecules, theoretical biophysics

Srirupa Chakraborty

Office: TA-3, Bldg 1690, Room 115
Mail Stop: K710
Phone: (505) 667-5609
Fax: (505) 665-7652
home page

Research highlight
 Educational Background/Employment:
  • Ph.D. (2016) Biophysics, State University of New York, Buffalo, USA
  • M.Sc. (2009) Physics, Indian Institute of Technology, Guwahati, India
  • B.Sc. (2007) Physics, Presidency College, University of Calcutta, India
  • Employment:
    • 2018-present: Postdoctoral Research Associate, Los Alamos National Laboratory
    • 2016-2017: Visiting Scientist, IBM T. J. Watson Research Center, NY

Research Interests:

  • I am interested in computer-aided structural modeling and simulations of biomolecules. My current research aims to elucidate the conformational dynamics of HIV envelope glycoproteins and ultimately aid in designing knowledge-based therapeutic strategies. Towards this goal, I am applying atomistic and coarse-grained molecular dynamics simulations and working on developing novel tools and techniques to bridge in silico models and experimental results through bioinformatics-based data mining and statistical analyses.

Selected Recent Publications:

    Full publication list in Google Scholar

  1. Chakraborty, S., Das, P., Emergence of Alternative Structures in Amyloid Beta 1-42 Monomeric Landscape by N-terminal Hexapeptide Amyloid Inhibitors, Nature Scientific Reports 7.1,9941 (2017)
  2. Gupta, S., Chakraborty, S., Vij, R., Auerbach, A., A mechanism for acetylcholine receptor gating based on structure, coupling, phi, and flip” - Long- and short-range interactions with the M2-M3 linker suggest a mechanism for acetylcholine receptor gating, J. Gen. Physiol. 149(1),85-103 (2017)
  3. Nayak, T., Chakraborty, S., Zheng, W., Auerbach, A., Structural correlates of affinity in fetal versus adult endplate nicotinic receptors, Nature Communications 7,11352 (2016)
  4. Chakraborty, S., Zheng, W., Decrypting structural, dynamic and energetic basis of kinesin interacting with tubulin dimer in three ATPase states by all-atom molecular dynamics simulation, ACS Biochemistry 54,859-869 (2015)
  5. Purohit, P., Chakraborty, S., Auerbach, A., Function of the M1 pi-helix in endplate receptor activation and desensitization, Journal of Physiology 593,2851-2866 (2015)
  6. Nayak, T., Chakraborty, S., Bruhova, I., Gupta, S., Zheng, W., Auerbach, A., Structural correlates of affinity in fetal versus adult endplate nicotinic receptors, Proceedings of National Academy of Sciences, USA 111(49),17660-6 (2014)
LANL Operated by the Triad National Security, LLC for the National Nuclear Security Administration of the US Department of Energy.
Copyright © 2003 LANS, LLC | Disclaimer/Privacy