Faculty Details

Faculty Details

  • Name: Dr. Moumita Saharay
  • Mail: moumitasaharayuohyd.ac.in
  • Contact:
  • Area Of Research:Computational Biophysics, Molecular biomimetics, Bioethanol Production from Plant Biomass

Affiliation: Assistant Professor, Department of Systems and Computational Biology, School of Life Sciences, UoH, India (from October, 2020)

Previous Position: UGC-Assistant Professor, Department of Physics, Osmania University, Hyderabad, India (2014-2020)

Education: Ph.D. Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Bangalore, India
                    M.Sc. (Physics) Science College, Calcutta University, West Bengal, India
                    B.Sc. (Physics)  St. Xavier's College, Calcutta University, West Bengal, India

Post-doctoral Appointments: Oak Ridge National Laboratory (ORNL), Tennessee, USA
                                                   Michigan State University (MSU), Michigan, USA

Title Details
Open Position

I have one open position for JRF in my research group. 

Students/Projects Trainees

Name Joined As Mail Contact
Ms. Shubhashree Barik PhD student --- ---
Ms. Aarti PhD student --- ---
Ms. Shahna Sainudeen IMSC project --- ---
Sreeja P Summer intern --- ---
Vaishnav Dhatrak Summer intern --- ---

Former Students/Projects Trainees

Name Joined As Working
Ms. Sree Kavya Penneru IMSC project University of Tennessee, USA
Chinmaya Subudhi IMSC project student
21 Banerjee, Swagata ; Shyam Sundar, Katha; Saharay, Moumita; Roy, Shibsekhar (2022) , A Single-step Low Cost Detection of Ground Water Hg2 Using Mercaptosuccinic acid Functionalised Silver Nanoprism , Environmental Nanotechnology, Monitoring , ScienceDirect,17,,100637.
20 MK Rajitha Rajeshwar T, Moumita Saharay, Jeremy C. Smith (2022) , Correlated Response of Protein Side-Chain Fluctuations and Conformational Entropy to Ligand Binding , J. Phys. Chem. B, ACS,125,,9641–9651 IF - 3.
19 Tadiboina Veera Sankar, Moumita Saharay, Dharawath Santhosh, Abhaypratap Vishwakarma, Kollipara Padmasree (2022) , Structural and Biophysical characterization of purified recombinant Arabidopsis thaliana alternative oxidase 1A (rAtAOX1A): Interaction with inhibitor(s) and activator , Frontiers in Plant Science, Frontiers,(accepted),, IF - 5.753.
18 Moumita Saharay (2021) , Dissolution of Caffeine Crystal in Supercritical CO2-Ethanol Solution , submitted, ,,,.
17 RS Rani, M Saharay (2019) , Molecular dynamics simulation of protein-mediated biomineralization of amorphous calcium carbonate , RSC Advances, ,9 ,,1653-1663.
16 V Reddy, M Saharay (2019) , Solubility of Caffeine in Supercritical CO2 : A Molecular Dynamics Simulation Study , J. Phys. Chem. B, ,123,,9685–9691.
15 M Saharay, RJ Kirkpatrick (2017) , Water dynamics in hydrated amorphous materials: a molecular dynamics study of the effects of dehydration in amorphous calcium carbonate , Phys. Chem. Chem. Phys., ,19,,29594-29600.
14 R James Kirkpatrick, Andrey G Kalinichev, Geoffrey M Bowers, A Özgür Yazaydin, Marimuthu Krishnan, Moumita Saharay, Christin P Morrow (2015) , NMR and computational molecular modeling studies of mineral surfaces and interlayer galleries: A review , American Mineralogist, ,100,,1341-1354.
13 M Saharay, RJ Kirkpatrick (2014) , Ab initio and metadynamics studies on the role of essential functional groups in biomineralization of calcium carbonate and environmental situations , Phys. Chem. Chem. Phys., ,16,,26843-26854.
12 M Saharay, RJ Kirkpatrick (2014) , Onset of Orientational Order in Amorphous Calcium Carbonate (ACC) upon Dehydration , Chem. Phys. Lett., ,591,,287-291.
11 M Saharay, AO Yazaydin, RJ Kirkpatrick (2013) , Dehydration-Induced Amorphous Phases of Calcium Carbonate , J. Phys. Chem. B, ,117,,3328-3336.
10 M Krishnan, M Saharay, RJ Kirkpatrick (2013) , Molecular Dynamics Modeling of CO2 and Poly (Ethylene Glycol) in Montmorillonite: The Structure of Clay-Polymer Composites and the Incorporation of CO2 , J. Phys. Chem. C, ,117,,20592–20609.
9 M Saharay, HB Guo, JC Smith, H Guo (2010) , QM/MM Analysis of Cellulase Active Sites and Actions of the Enzymes on Substrates , ACS Symposium Series 1052, ACS,,,.
8 M Saharay, H Guo, JC Smith (2010) , Catalytic mechanism of cellulose degradation by a cellobiohydrolase, CelS , PLOS one, ,5,10,e12947.
7 M Saharay, S Balasubramanian (2009) , Ab initio molecular dynamics investigations of structural, electronic and dynamical properties of water in supercritical carbon dioxide , Indian Journal of Physics, , 83,,13-29.
6 BL Bhargava, M Saharay, S Balasubramanian (2008) , Ab initio studies on [bmim][PF 6]-CO 2 mixture and CO 2 clusters , Bulletin of Materials Science, ,31,,327-334.
5 M Saharay, S Balasubramanian (2007) , Evolution of intermolecular structure and dynamics in supercritical carbon dioxide with pressure: An ab initio molecular dynamics study , J. Phys. Chem. B, ,111,,387-392.
4 M Saharay, S Balasubramanian (2006) , Electron donor-acceptor interactions in ethanol-CO2 mixtures: An ab initio molecular dynamics study of supercritical carbon dioxide , J. Phys. Chem. B, , 110,,3782-3790.
3 M Saharay, S Balasubramanian (2004) , Ab initio molecular-dynamics study of supercritical carbon dioxide , J. Chem. Phys., ,120,,9694-9702.
2 M Saharay, S Balasubramanian (2004) , Enhanced molecular multipole moments and solvent structure in supercritical carbon dioxide , ChemPhysChem, , 5,,1442-1445.
1 M Saharay, P Sen (2003) , Persistence in an antiferromagnetic Ising system with conserved magnetisation , Physica A: Statistical Mechanics and its Applications , ,318 ,,243-250.

Molecular biomimetics

Calcium carbonate phases are ubiquitous in the earth and in many organisms, and the formation of geochemically and biologically important crystalline calcium carbonate phases (calcite, aragonite, vaterite, and ikaite [CaCO3·6H2O]) has long been a topic of great interest. Amorphous calcium carbonate (ACC) can be a critical transient phase in the formation of inorganic CaCO3 and in biomimetic mineralization. Critical questions about the role of proteins and organic molecules in the formation of inorganic CaCO3 in living organisms include the molecular scale structure, dynamical, and chemical behavior of these molecules and how they interact with ions and water. Several proteins that are responsible for the formation of shells in bio-mineral systems bind to amorphous nanoparticles and lower or remove the energy barrier to crystallization. We use computer simulation techniques to mimic protein mediated biomineralization processes to generate biomimetic materials with specific properties. 

Bioethanol Production from Plant Biomass

Celluase enzymes produced by some bacteria are potent candidates for the production of bioethanol, a possible alternative to fossil fuel, through degeneration of cellulose obtained from biomass. The major component of plant biomass is crystalline cellulose that form the cell wall in plant cells and provides stability to the plants. This structural property of cellulose along with the coating of other polysaccharides, e.g. lignin, pectin, and hemicellulose, makes it recalcitrant to easy decomposition. We study the molecular level details of these enzymes using computer simulations.

Jan-May 2021: Biostatistics (Pre-PhD course)

Jan-May 2021: Molecular Modelling and Simulations (1.5 credits of 3 credits; IMSC VIII semester)

Jan-May 2021: Molecular Modelling and Simulations Lab (IMSC VIII semester)

July-Dec 2020:  Mathematics and Statistics  (3 credits; M.Tech Bioinformatics)

July-Dec 2020:  Biostatistics (Pre-PhD course)