Dr. Alok jain

Ph.D. Indian Institute of Technology,Kanpur 2012

Alok jain, PhD

Assistant Professor

E-mail : alokjain@niperahm.ac.in

Research Interest

Focus of our research group to develop the therapeutic application using various computational techniques. Current research thrust areas are drug delivery, tissue engineering, drug design and structural biology.

- Comparative simulation study of human and rat Aβ aggregation for the development of potential therapeutic application for the Alzheimer

- Unravel the molecular mechanism of nascent polypeptide-associated complex (NAC) using structural bioinformatics and molecular dynamics study.

- Self-assembling peptides to form a pH-sensitive hydrogel, inspired from an osteogenic growth peptide for the application of artificial bone tissue formation.

- Computationally design of biologically relevant nano-structures for drug delivery applications for lung cancer


    • July 2018 – Present
      Assistant Professor, NIPER-Ahmedabad
    • June, 2013 – June, 2018
      Postdoctoral Researcher, University of Konstanz, Germany
    • December, 2012 – May, 2013
      Postdoctoral Researcher, Max Planck Institute for Polymer Research, Mainz, Germany
    • July 2012 – November,2012
      Project Scientist, Indian Institute of Technology Kanpur,India
    • July, 2008 – June, 2010
      Senior Research Fellow, Indian Institute of Technology Kanpur, India



  • Computing grant of 3.5 million core-hours at the high performance computing facility forHLR by the state of Baden Württemberg, Germany in 2015-2017.
  • International travel grants from Department of Science and Technology (DST), India (2009)
  • International travel grants from Council of Scientific and Industrial Research (CSIR), India (2009)
  • International travel grants from Indian National Science Academy (INSA), India (2010)


  • Biophysical Society-USA Travel Award in 2010
  • CSIR- Senior research fellowship in 2008
  • Graduate Aptitude Test in Engineering (GATE) in 2003


  • Alok Jain, Christoph Globisch, Sandeep Verma, and Christine Pete. (2019) Coarse grained simulations of peptide nanoparticle formation – the role of local structure and nonbonded interactions, Journal of Chemical Theory and Computation. DOI: 10.1021/acs.jctc.8b01138
  • Alok Jain, Ravi Kumar Verma, Ramasubbu Sankararamakrishnan. (2018) Presence of Intra-helical Salt-Bridge in Loop E Half-Helix Can Influence the Transport Properties of AQP1 and GlpF Channels: Molecular Dynamics Simulations of In Silico Mutants, The Journal of Membrane Biology. 1-13. https://doi.org/10.1007/s00232-018-0054-7
  • Narendra Kumar Mishra #, Alok Jain #, Christine Peter and Sandeep Verma, Combining Experimental and Simulation Techniques to Understand Morphology Control in Pentapeptide Nanostructures, J. Phys. Chem. B, (2017), 121, 8155-8161.#[Equal contribution]
  • Marie A. Hanebuth, Sandra J. Fries, Roman Kityk, Alok Jain ,Allison Kriel, Veronique Albanese, Tancred Frickey, Christine Peter, Matthias P. Mayer, Judith Frydman, Elke Deuerling, Multivalent contacts of the Hsp70 Ssb contribute to its architecture on ribosomes and nascent chain interaction, Nat. Commun., (2016), 7, 13695-13707.
  • Alok Jain, RNV Krishna Deepak and Ramasubbu Sankararamakrishnan, Oxygen–aromatic contacts in intra-strand base pairs: Analysis of high-resolution DNA crystal structures and quantum chemical calculations, J. Struct. Biol.(2014), 187, 49-57.
  • Alok Jain, and Ramasubbu Sankararamakrishnan, Dynamics of non-covalent interactions in all-α and all-β class proteins: Implications for the stability of amyloid aggregates, J. Chem. Inf. Model., (2011), 51, 3208-3216.
  • Alok Jain, Venkatnarayan Ramanathan, and Ramasubbu Sankararamakrishnan, Lone pair ∙∙∙ π interactions between water oxygens and aromatic residues: Quantum chemical studies based on high-resolution protein structures and model compounds, Protein Sci., (2009), 18, 595-605.
  • Alok Jain, Chandra Shekhar Purohit, Sandeep Verma, and Ramasubbu Sankararamakrishnan, Close Contacts between Carbonyl Oxygen Atoms and Aromatic Centers in Protein Structures: π•••π or Lone-Pair•••π Interactions?, J. Phys. Chem. B, (2007), 111 , 8680 -8683.
  • K. Krishna Prasad, C. S. Purohit, Alok Jain, , Ramasubbu Sankararamakrishnan and Sandeep Verma, Enforcing solution phase nanoscopic aggregation in a palindromic tripeptide Chem. Commun. (2005), 20, 2564 – 2566.
  • Books/Book Chapters/Patents/Peer Review -Abstracts

    Book Chapters

    • Christoph Globisch,Marc Isele, Christine Peter, and Alok Jain, In-silico approaches to design and characterize peptide-based nanostructures. In: Nanoparticle-Protein Corona: Biophysics to Biology (Alok Dhawan and Ashutosh Kumar, Ed.) Royal Society of Chemistry, UK (Accepted)
    National : 04
    International: 08
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