Research Interest

  • Molecular modeling and drug designing
  • Bio/Chem-informatics
  • Molecular dynamics simulations
  • Computational (bio)chemistry
  • Biophysical chemistry
  • Genomics/Transcriptomics
  • Protein folding and stability
  • Infectious and Alzheimer's disease

  Academic Background

  • PhD, 2016, CSIR-Indian Institute of Integrative Medicine, Jammu

  Professional Experience

  • July 2020 - present: Assistant Professor at IIT Bhilai
  • January 2018 - June 2020: Postdoc at Technical University of Denmark
  • July 2016 - December 2017: National Post-doctoral Fellow (NPDF) at University of Jammu


  • Introduction to Molecular Modeling
  • Basics of Bioinformatics
  • Simulation of Biology
  • Basics of Molecular Biology
  • Statistical Mechanics and Thermodynamics
  • Quantum Chemistry
  • Computations in Chemistry
  • Cheminformatics and Rational Drug Design
  • Professional Communication Lab II - Presentation Skills


  • Faculty In-charge, International Affairs: November 15, 2021 till date
  • Associate Head, Bioscience and Biomedical Engineering: March 15, 2023 till date
  • Faculty In-charge, Student Mentorship Program: May 17, 2021 - April 12, 2022



S Thakur, KP Kepp*, Rukmankesh Mehra* (2023). Predicting virus Fitness: Towards a structure-based computational model. Journal of Structural Biology, 215, 108042.

S Thakur, Rukmankesh Mehra* (2023). Computational Insight into Substrate-Induced Conformational Changes in Methionyl-tRNA Synthetase of Mycobacterium Tuberculosis. The Protein Journal, 42, 533-546.

S Thakur, RK Verma, KP Kepp*, Rukmankesh Mehra* (2023). Modelling SARS-CoV-2 spike-protein mutation effects on ACE2 binding. Journal of Molecular Graphics and Modelling, 119, 108379.


Rukmankesh Mehra* and K.P. Kepp* (2022). Structural heterogeneity and precision of implications drawn from cryo-electron microscopy structures: SARS-CoV-2 spike-protein mutations as a test case. European Biophysics Journal, 51, 555-568, DOI:

K.T. Bæk, Rukmankesh Mehra and K.P. Kepp* (2022). Stability and expression of SARS-CoV-2 spike-protein mutations. Molecular and Cellular Biochemistry, DOI:

Rukmankesh Mehra and K.P. Kepp* (2022). Structure and Mutations of SARS-CoV-2 Spike Protein: A Focused Overview. ACS Infectious Disease, 8(1), 29-58, DOI:

Rukmankesh Mehra* and K.P. Kepp* (2022). Understanding familial Alzheimer's disease: The fit-stay-trim mechanism of γ-secretase. WIREs Computational Molecular Science, e1556, DOI:, (impact factor 25.113).


Rukmankesh Mehra and K.P. Kepp (2021). Computational prediction and molecular mechanism of γ-secretase modulators. European Journal of Pharmaceutical Sciences, 157, 105626,


Rukmankesh Mehra and K.P. Kepp (2020). Identification of Structural Calcium Binding Sites in Membrane-Bound Presenilin 1 and 2. The Journal of Physical Chemistry B, 124, 4697−4711.

Rukmankesh Mehra, B. Dehury and K.P. Kepp (2020) Cryo-temperature effects on membrane protein structure and dynamics. Physical Chemistry Chemical Physics, 22, 5427-5438 (hot article and appeared on the front cover of the Journal).

Rukmankesh Mehra, R.S. Jasrotia, A. Mahajan, D. Sharma, M.A. Iquebal, S. Kaul, M.K. Dhar (2020) Transcriptome analysis of Snow Mountain Garlic for unraveling the organosulfur metabolic pathway. Genomics, 112, 99-107.

O. Caldararu, Rukmankesh Mehra, T.L. Blundell and K.P. Kepp (2020). Systematic investigation of the data set dependency of protein stability predictors. Journal of Chemical Information and Modeling. :

K. Jana, Rukmankesh Mehra, B. Dehury, T.L. Blundell and K.P. Kepp (2020). Common mechanism of thermostability in small α‐and β‐proteins studied by molecular dynamics. Proteins: Structure, Function, and Bioinformatics, 1–18.

B. Dehury, N. Tang, Rukmankesh Mehra, T.L. Blundell and K.P. Kepp (2020). Side-by-side comparison of Notch-and C83 binding to γ-secretase in a complete membrane model at physiological temperature. RSC Advances, 10, 31215-31232.

P. Koli, Rukmankesh Mehra, Deepak K Sharma (2020). Structure‐Activity Relationship of Indolylkojylmethane Based on Antiproliferative Activity against Breast Cancer. ChemistrySelect, 5, 12417-12420.


Rukmankesh Mehra and K.P. Kepp (2019) Computational analysis of Alzheimer-causing mutations in amyloid precursor protein and presenilin 1. Archives of Biochemistry and Biophysics, 678, 108168.

Rukmankesh Mehra and K.P. Kepp (2019) Cell size effects in the molecular dynamics of the intrinsically disordered Aβ peptide. The Journal of Chemical Physics, 151, 085101.

Rukmankesh Mehra and K.P. Kepp (2019) Contribution of substrate reorganization energies of electron transfer to laccase activity. Physical Chemistry Chemical Physics, 21, 15805-15814.


Rukmankesh Mehra, A.S. Meyer, K.P. Kepp (2018) Molecular dynamics derived life times of active substrate binding poses explain KM of laccase mutants. RSC Advances, 8, 36915–36926.

Rukmankesh Mehra, J. Muschiol, A.S. Meyer and K.P. Kepp (2018) A structural-chemical explanation of fungal laccase activity. Scientific Reports, 8, Article number: 17285.

S. Kumar, Rukmankesh Mehra, S. Sharma, D. Raina, A. Nargotra, P.P. Singh, I.A. Khan (2018) Screening of antitubercular compound library identifies novel ATP synthase inhibitors of Mycobacterium tuberculosis. Tuberculosis, 108, 56-63.


Rukmankesh Mehra, I.A. Khan, A. Nargotra (2017) Anti-tubercular drug discovery: in silico implications and challenges. European Journal of Pharmaceutical Sciences, 104, 1-15.

P. Mahajan, N. Suri, Rukmankesh Mehra, M. Gupta, A. Kumar, S.K. Singh, A. Nargotra (2017) Discovery of novel small molecule EGFR inhibitory leads by structure and ligand-based virtual screening. Medicinal Chemistry Research, 26, 74–92.


Rukmankesh Mehra, V.S. Rajput, M. Gupta, R. Chib, A. Kumar, P. Wazir, I.A. Khan, A. Nargotra (2016) Benzothiazole derivative as a novel Mycobacterium tuberculosis shikimate kinase inhibitor: Identification and elucidation of its allosteric mode of inhibition. Journal of Chemical Information and Modeling, 56, 930-940.

Rukmankesh Mehra, C. Rani, P. Mahajan, R.A. Vishwakarma, I.A. Khan, A. Nargotra (2016) Computationally guided identification of novel Mycobacterium tuberculosis GlmU inhibitory leads, their optimization, and in vitro validation. ACS Combinatorial Science, 18, 100-116.

V. Rajput, Rukmankesh Mehra, S. Kumar, A. Nargotra, P.P. Singh, I.A. Khan (2016) Screening of anti-tubercular compound library identifies novel shikimate kinase inhibitors of Mycobacterium tuberculosis. Applied Microbiology and Biotechnology, 100, 5415-5426.

R. Sharma, C. Rani, Rukmankesh Mehra, A. Nargotra, R. Chib, V. Rajput, S. Kumar, S. Singh, P.R. Sharma, I.A. Khan (2016) Identification and characterization of Novel Small Molecule Inhibitors of the Acetyltransferase Activity of Escherichia coli N-acetylglucosamine-1-phosphate-uridyltransferase/glucosamine-1-phosphate-acetyltransferase (GlmU). Applied Microbiology and Biotechnology, 100, 3071-3085.


Rukmankesh Mehra, R. Sharma, I.A. Khan, A. Nargotra (2015) Identification and optimization of Escherichia coli GlmU inhibitors: An in silico approach with validation thereof. European Journal of Medicinal Chemistry, 92, 78-90. 3rd best paper award from CSIR-IIIM, Jammu, India

Rukmankesh Mehra, R. Chib, G. Munagala, K.R. Yempalla, I.A. Khan, P.P. Singh, F.G. Khan, A. Nargotra (2015) Discovery of new Mycobacterium tuberculosis proteasome inhibitors using knowledge based computational screening approach. Molecular Diversity, 19, 1003-1019.

C. Rani, Rukmankesh Mehra, R. Sharma, R. Chib, P. Wazir, A. Nargotra, I.A. Khan (2015) High-throughput screen identifies small molecule inhibitors targeting acetyltransferase activity of Mycobacterium tuberculosis GlmU. Tuberculosis, 95, 664-677.


S. Rayees, N. K. Satti, Rukmankesh Mehra, A. Nargotra, S. Rasool, A. Sharma, P.K. Sahu, Rajnikant, V.K. Gupta, K. Nepali, G. Singh (2014) Anti-asthmatic activity of azepino [2, 1-b] quinazolones, synthetic analogues of vasicine, an alkaloid from Adhatoda vasica. Medicinal Chemistry Research, 23, 4269-4279.

G. Munagala, K.R. Yempalla, S.K. Aithagani, N.P. Kalia, F.Ali, I.Ali, V.S. Rajput, C. Rani, R. Chib, Rukmankesh Mehra, A. Nargotra, I.A. Khan, R.A. Vishwakarma, P.P. Singh (2014) Synthesis and biological evaluation of substituted N-alkylphenyl-3,5-dinitrobenzamide analogs as anti-TB agents. MedChemComm, 5, 521-527.

A. Nargotra, Rukmankesh, S. Ali, S. Koul (2014) Structural characterization of Bacillus subtilis membrane protein Bmr: An in silico approach. Current Computer-Aided Drug Design, 10, 226-236.


Rukmankesh Mehra, A. Nargotra, B.A. Shah, S.C. Taneja, R.A. Vishwakarma, S. Koul (2013) Pro-apoptotic properties of parthenin analogs: a quantitative structure-activity relationship study. Medicinal Chemistry Research, 22, 2303-2311.

W.W. Bhat, N. Dhar, S. Razdan, S. Rana, Rukmankesh Mehra, A. Nargotra, R.S. Dhar, N. Ashraf, R. Vishwakarma, S.K. Lattoo (2013) Molecular Characterization of UGT94F2 and UGT86C4, Two Glycosyltransferases from Picrorhiza kurrooa: Comparative Structural Insight and Evaluation of Substrate Recognition. Plos One, 8(9), e73804. 2nd best paper award from CSIR-IIIM, Jammu, India


N.P. Kalia, P. Mahajan, Rukmankesh Mehra, A. Nargotra, J.P. Sharma, S. Koul, I.A. Khan (2012) Capsaicin, a novel inhibitor of the NorA efflux pump, reduces the intracellular invasion of Staphylococcus aureus. Journal of Antimicrobial Chemotherapy, 67, 2401–2408. 1st best paper award from CSIR-IIIM, Jammu, India.

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Message From Director

I am pleased to extend my greetings to students and their parents as well as colleagues near and far. IIT Bhilai was established on 7 August 2016. We are located in Chhattisgarh, the rice bowl of India, in a state rich in natural resources as well as cultural memory and heritage. Read More


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