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Multiscale Modelling from Molecules to Materials. Computational approach to drug designing and rational approach to catalyst design for energy material.

Kumar SP, Jha PC, Pandya HA, Jasrai YT. Implementation of pseudoreceptor-based pharmacophore queries in the prediction of probable protein targets: explorations in the protein structural profile of Zea mays. Molecular BioSystems. 2014;10(7):1833-44.
Manojkumar K, Prabhu Charan KT, Sivaramakrishna A, Jha PC, Khedkar VM, Siva R, Jayaraman G, Vijayakrishna K. Biophysical characterization and molecular docking studies of imidazolium based polyelectrolytes-DNA complexes: role of hydrophobicity. Biomacromolecules. 2015 Feb 18;16(3):894-903
Mir, Showkat H, Chakraborty, S., Wärnå, J., Narayan, S., Jha, P. C., Jha, P. K., & Ahuja, R. (2017). A Comparative Study of Hydrogen Evolution Reaction on WS2 and PtS2 pseudo-monolayer: Insight based on Density Functional Theory. Catalysis Science & Technology. http://dx.doi.org/10.1039/C6CY02426B
Lone, M. Y., Athar, M., Gupta, V. K., & Jha, P. C. (2017). Identification of Mycobacterium tuberculosis enoyl-acyl carrier protein reductase inhibitors: A combined In-silico and In-vitro analysis. Journal of Molecular Graphics and Modelling. https://doi.org/10.1016/j.jmgm.2017.07.005.
ohsin Y Lone, S Prashant Kumar, Mohd Athar, Prakash C Jha. (2017) Exploration of Mycobacterium tuberculosis Structural Proteome: An In-silico Approach. Journal of Theoretical Biology 439, 14-23. https://doi.org/10.1016/j.jtbi.2017.11.021

Exploration of Mycobacterium tuberculosis structural proteome: An in-silico approach; Lone, Mohsin Yousuf; Kumar, Sivakumar Prasanth; Athar, Mohd.; Jha, Prakash Chandra; Journal of Theoretical Biology (2018), 439, 14-23. https://doi.org/10.1016/j.jtbi.2017.11.021
Ranjan, P., Athar, M., Vijayakrishna, K., Meena, L. K., Vasita, R., & Jha, P. C. (2018). Deciphering the anthelmintic activity of benzimidazolium salts by experimental and in-silico studies. Journal of Molecular Liquids. https://doi.org/10.1016/j.molliq.2018.07.029.
Ranjan, P., Athar, M., Rather, H., Vijayakrishna, K., Vasita, R., & Jha, P. C. (2018). Rational design of imidazolium based salts as anthelmintic agents. Journal of Molecular Liquids, 255, 578-588.