Jhuma Das, PhD

Research Associate

Specialty Areas:  Protein modeling/engineering, protein design, structure-/ligand-based computational drug design, computational structural biology, molecular docking, large-scale molecular dynamics simulations, bioinformatics and data management/analyses


2017 – 2018: Research Associate, Marsico Lung Institute/, University of North Carolina-Chapel Hill, NC

2016 – 2017: Research Associate, Department of Biochemistry & Biophysics, University of North Carolina-Chapel Hill, NC

2012 – 2016: Post-doctoral Research Associate, Department of Biochemistry & Biophysics, University of North Carolina-Chapel Hill, NC

2010 – 2012: Post-doctoral Research Associate, Department of Chemistry, University of North Carolina-Chapel Hill, NC

2005 – 2010: Graduate Research/Teaching Assistant, Department of Physics, University of Missouri, Columbia, MO

Research Focus: 

  • Developing mucin structural models and study their structure-function relationship in normal versus pathogenic conditions to aid rational pharmacological campaigns for respiratory diseases (e.g., Asthma, CF, COPD, IPF) by applying cutting-edge experimental-computational methods.
  • Structure- and ligand-based computational drug discovery efforts associated with fatal rare diseases.

Selected Publications:

  • Williams B, Convertino M, Das J, Dokholyan N V. Molecular mechanisms of the R61T mutation in Apolipoprotein E4: A dynamic rescue. Biophys J. 2017;113:1-7.
  • Das J, Aleksandrov AA, Cui L, He L, Riordan JR, Dokholyan N V. Transmembrane helical interactions in the CFTR channel pore. PLoS Comput Biol. 2017 Jun 22;13(6):e1005594.
  • Gentzsch M, Ren HY, Houck SA, Quinney NL, Cholon DM, Sopha P, Chaudhry IG, Das J, Dokholyan NV, Randell SH, Cyr DM. Restoration of R117H CFTR folding and function in human airway cells through combination treatment with VX809 and VX-770. Am J Physiol Lung Cell Mol Physiol. 2016 Sep 1;311(3):L550-9.
  • Convertino M, Das J, Dokholyan NV. Pharmacological chaperones: design and development of new therapeutic strategies for the treatment of conformational diseases. ACS Chem Biol. 2016 Jun 17;11(6):1471-89.
  • Chandrasekaran SN, Das J, Dokholyan NV, Carter CW Jr. A modified PATH algorithm rapidly generates transition states comparable to those found by other well established algorithms. Struct Dyn. 2016 Feb 24;3(1):012101.
  • Redler RL*, Das J*, Diaz JR, Dokholyan NV. Protein destabilization as a common factor in diverse inherited disorders. J Mol Evol. 2016 Jan;82(1):11-6. (*These authors contributed equally to this manuscript)
  • Williams B 2nd, Convertino M, Das J, Dokholyan NV. ApoE4-specific misfolded intermediate identified by molecular dynamics simulations. PLoS Comput Biol. 2015 Oct 27;11(10):e1004359.
  • Cholon DM, Quinney NL, Fulcher ML, Esther CR Jr, Das J, Dokholyan NV, Randell SH, Boucher RC, Gentzsch M. Potentiator ivacaftor abrogates pharmacological correction of ΔF508 CFTR in cystic fibrosis. Sci Transl Med. 2014 Jul 23;6(246):246ra96.
  • Das J, Flenner E, Kosztin I. Anomalous Diffusion of Water Molecules in Hydrated Lipid Bilayers. J Chem Phys. 2013 Aug 14;139(6):065102.
  • Eun C*, Das J*, Berkowitz ML. Restructuring of a Model Hydrophobic Surface: Monte Carlo Simulations using a Simple Coarse-grained Model. J Phys Chem B. 2013 Dec 12;117(49):15584-90.
  • Phone Number

    (919) 966-6768

  • Address

    Cystic Fibrosis/Pulmonary Research and Treatment Center

    School of Medicine, University of North Carolina at Chapel Hill

    Marsico Hall 7230K, 125 Mason Farm Road

    Chapel Hill, NC 27599