Welcome to Computational Chemistry & Biophysics Group @  IISER Pune

About us

The overall theme of our research is to find cures for diseases. Employing molecular dynamics simulations combined with free energy techniques, we want to find new molecules that could bind to the receptors and have the ability to become a drug. Single water entropy comes handly in the quick selection of drug molecules that bind by replacing low-entropy water molecules. We are also working on de-novo receptor-based drug design methods and soon will combine with AI-based techniques to come up with interesting new drug molecules.


  • Anushka Kaushik joined the group  01/08/2019

  • NPTEL Course , Chemical Principles II 

  • Amal  Vijay joined the group  01/01/2019

  • Fatehejeet Kaur Joined the group  01/01/2019

  • Hridya's Paper published in Communications Chemistry

      Shape selective bifacial recognition of double helical DNA



* Single water entropy

* Protein DNA intercalation

* Origin of internal friction

* DNA Drug Recrossing

* Origin of azeotrope mixture

* Drug Design

* Conformation change in prior protein

* Bending Mechanism of organic crystals

* Curvature of Biological Macro molecules

* DNA conformation using Machine learning

REcent publications

1. Mechanism of Unfolding of Human Prion Protein, Reman K. Singh, Neharika G. Chamachi, Suman Chakrabarty*, and Arnab Mukherjee* , J. Phys. Chem. B, 121, 550 (2017) 

2. Broadband Terahertz Dielectric Spectroscopy of Alcohols Sohini Sarkar, Debasis Saha, Sneha Banerjee, Arnab Mukherjee , and Pankaj Mondal*, Chem. Phys. Lett.,678, 65 (2017) 

3. Connecting Diffusion and Entropy of Bulk Water at the Single Partile Level Debasis Saha and Arnab Mukherjee *, J. Chem. Sci. 129, 825 (2017) [Special Issue dedicated to the Memory of Prof. Charusita Chakraborty]

4. Understanding B-DNA to A-DNA transition in the right-handed DNA helix: Perspective from a local to global transition Mandar Kulkarni and Arnab Mukherjee *, Prog. Biophys. Mol. Biol. 128, 63 (2017).

5. Self-assembly of small-molecule fumaramides allows transmembrane chloride channel formation Arundhati Roy, Amitosh Gautam, Javid Ahmad Malla, Sohini Sarkar, Arnab Mukherjee and Pinaki Talukdar, Chem. Comm. (doi: 10.1039/C7CC08693H) 

6. Effect of Water and Ionic Liquids on Biomolecules Debasis Saha and Arnab Mukherjee *, Biophys. Rev. (in press).

7. Controlling an Anticancer Drug Mediated G-quadruplex Formation and Stabilization by a Molecular Container Sagar Satpathi, Reman K. Singh, Arnab Mukherjee* , and Partha Hazra*, Phys. Chem. Chem. Phys. (in press). 

8. Design of Bivalent Nucleic Acid Ligands for Recognition of RNA2 Repeated Expansion Associated with Huntington’s DiseaseShivaji A. Thadke, J. Dinithi R. Perera, V. M. Hridya, Kirti Bhatt,Ashif Y. Shaikh, Wei-Che Hsieh, Mengshen Chen, Chakicherla Gayathri, Roberto R. Gil, Gordon S. Rule, Arnab Mukherjee,, Charles A. Thornton, and Danith H. Ly*, Biochemistry (in press).

Indian institute of science education and reseach, Pune


C304, Main Building 
Dr. Homi Bhabha Road, Pashan 
Pune, Maharashtra 411008, India.
Phone: +91 20 2590 8051 
Fax: +91 20 2589 9790 
Email*: arnab.mukherjee@iiserpune.ac.in 

Designed by  Amal Vijay