Research Interests

Non-covalent interactions play an important role in the molecular recognition process. Proper understanding of role of molecular interactions is very challenging due to the extreme complexity of bio-molecular interactions. We use state-of-the-art computational techniques, including ab initio quantum-chemical calculations, molecular dynamic simulations and structural bioinformatics to provide unique insights in to the role of molecular interactions in structure and dynamics of functional nucleic acid molecules.


Selected Publications

  • Structural and Energetic Impact of Non-Natural 7-Deaza-8-Azaadenine and its 7-Substituted Derivatives on H-Bonding ...
    M. Chawla, R. Credendino, R. Oliva and L. Cavallo
    J. Phys. Chem. B, 119 (41), 12982-12989, (2015)
  • Structural stability, acidity, and halide selectivity of the fluoride riboswitch recognition site
    M. Chawla, R. Credendino, A. Poater, R. Oliva, L. Cavallo
    J. Am. Chem. Soc., 137 (1), 299-306, (2015)
  • An Atlas of RNA base pairs Involving Modified Nucleobases with optimal Geometries and accurate energies
    M.Chawla, R. Oliva, J. M. Bujnicki, L. Cavallo
    Nucleic Acids Res. 43:6714-29 , (2015)
  • Higher order structural effects stabilizing the reverse Watson-Crick Guanine-Cytosine base pair in functional RNAs
    M. Chawla, S. Abdel-Azeim, R. Oliva, L. Cavallo
    Nucleic Acids Res., 42 (2): 714-726 , (2014)
  • Protonation of base pairs in RNA: Context analysis and Quantum chemical investigations of their geometries and stab...
    M. Chawla, P. Sharma, S. Halder , D. Bhattacharyya, A. J. Mitra
    Phys. Chem. B 115(6): 1469-1484 , (2011)
  • On the role of Hoogsteen:Hoogsteen interactions in RNA: Ab initio investigations of structures and Energies
    P. Sharma,M. Chawla, S. Sharma, and A. Mitra
    RNA. 16:942-957 , (2010)
  • Modeling the noncovalent interactions at the metabolite binding site in purine riboswitches
    Sharma, S. Sharma. M. Chawla, and A. Mitra
    J. Mol. Model. 15:633-649 , (2009)

Education Profile

  • MS (research) in Bioinformatics from IIIT-Hyderabad, 2007-2010.
  • B.Tech. In Biotechnology from Kurukshetra University, Haryana, 2004-2007.

Professional Profile

  • July, 2010 - June, 2012, Asst. Prof. in LPU, India

KAUST Affiliations

  • Kaust catalysis center (KCC)
  • Division of Physical Sciences and Engineering (PSE)