Profile || Department of Chemistry

Rajesh K. Murarka

Computational Biophysics and Chemistry
Associate Professor
Phone: +91 755 269 1319
rkm@iiserb.ac.in

Rajesh K. Murarka

Computational Biophysics and Chemistry
Associate Professor
Phone: +91 755 269 1319
rkm@iiserb.ac.in

Assistant Professor (Since Jan 2009), Department of Chemistry, Indian Institute of Science Education and Research (IISER) Bhopal.

Post-doc. (Jan 2006 – Nov 2008), Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY, with Prof. Harold A. Scheraga.

Post-doc. (Jan 2004 - Dec 2005), Department of Bioengineering, University of California, Berkeley, CA, with Prof. Teresa Head-Gordon.

Ph.D. (1997 - 2003), Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore, Advisor: Prof. Biman Bagchi.

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Rajesh K. Murarka

Computational Biophysics and Chemistry
Associate Professor
Phone: +91 755 269 1319
rkm@iiserb.ac.in

Our research program aims at development and application of state-of-the-art molecular simulation methods based on principles of statistical mechanics and quantum chemistry to understand various problems in contemporary Biophysics and Chemical Physics / Physical Chemistry.

It is well recognised that the function of a biological macromolecule (proteins and nucleic acids) is made possible through fluctuations of varying amplitude and duration around the folded conformation of the molecule. These motions are not simply the inherent property of molecules held together by relatively weak interactions, but rather evolve along paths that enhance their biological effectiveness. Our research focuses on deciphering the microscopic correlations between structure, conformational dynamics (operating at different lengh and time scales) and functions of these molecules, and the molecular mechanism underlying the coupling of their motions with the surrounding solvent environments.

Many eukaryotic proteins under physiological condition are structurally disordered in their isolated state (known as intrinsically disordered proteins, IDPs) and adopts well-defined tertiary structures only upon binding to their partner molecules. We are currently trying to understand the mechanism of this coupled folding and binding process exhibited by IDPs and the role of intrinsic structural disorder in determining numerous vital biological functions implicated in cell signalling and disease.

Furthermore, our group is actively involved in understanding of the structural and dynamical properties of the environmentally benign green-solvents, such as pure and hydrated ionic liquids, and the nature of solvation energetics and dynamics in these solvents, both under bulk and confined conditions. Other research activities in the group include multi-scale modeling and simulations of protein folding/unfolding, aggregation, and protein-drug interactions.

Rajesh K. Murarka

Associate Professor
Computational Biophysics and Chemistry

#	Authors	Title	Journals	Year
1	Rajesh K. Murarka Kunal Shewani Midhun K Madhu	Biased Signaling in Mutated Variants of Beta2-Adrenergic Receptor: Insights from Molecular Dynamics Simulations	Journal of Chemical Information and Modeling	2024
2	Kunal Shewani Midhun K Madhu Rajesh K Murarka	Mechanistic insights into G-protein activation via phosphorylation mediated non-canonical pathway	Biophysical Chemistry	2024
3	Midhun K. Madhu Annesha Debroy Rajesh K. Murarka	Molecular Insights into Phosphorylation-Induced Allosteric Conformational Changes in a Beta2-Adrenergic Receptor	The Journal of Physical Chemistry (A,B, and C)	2022
4	Moutusi Manna Rajesh K. Murarka	Polyunsaturated Fatty Acid Modulates Membrane-Bound Monomeric alpha-Synuclein by Modulating Membrane Microenvironment through Preferential Interactions	ACS Chemical Neuroscience	2021
5	Mrityunjay K. Tiwari Rajesh K. Murarka	Interaction strength of osmolytes with the anion of a salt-bridge determines its stability	Phys.Chem.Chem.Phys	2021
6	Sergey A. Samsonov Agnieszka G. Lipska Cezary Czaplewski Adam K. Sieradzan Rajesh K. Murarka Adam Liwo	Theory and Practice of Coarse-Grained Molecular Dynamics of Biologically Important Systems	Biomolecules	2021
7	Rajesh K. Murarka Moutusi Manna	Characterisation of Conformational Ensemble of C-Terminally Truncated Alpha-Synuclein in Aqueous Solution by Atomistic Molecular Dynamics Simulations	J. Ind. Chem. Soc.	2019
8	Navjeet Ahalawat Rajesh K. Murarka	Molecular Mechanism of Nucleotide-Dependent Allosteric Regulation in AMP-Activated Protein Kinase	The Journal of Physical Chemistry (A,B, and C)	2017
9	Navjeet Ahalawat Rajesh K. Murarka	Conformational changes and allosteric communications in human serum albumin due to ligand binding	Journal of Biomolecular Structure and Dynamics	2015
10	Rajesh Singh Navjeet Ahalawat Rajesh K. Murarka	Activation of Corticotropin-Releasing Factor 1 Receptor: Insights from Molecular Dynamics Simulations	The Journal of Physical Chemistry (A,B, and C)	2015
11	Navjeet Ahalawat Simran Arora Rajesh K. Murarka	Structural Ensemble of CD4 Cytoplasmic Tail (402-419) Reveals a Nearly Flat Free-Energy Landscape with Local Alpha-Helical Order in Aqueous Solution	The Journal of Physical Chemistry (A,B, and C)	2015