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Moumita Saharay, Ph.d.
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Moumita Saharay Ph.d.

Post-doctoral Research Fellow (2006 - 2010)

Center for Molecular Biophysics,
Oak Ridge National Laboratory,
6011 Bethel Valley Rd, Room no. 238,
Oak Ridge , Tennessee 37831-6309
Work: (865) 241-6867

Education:

  1. Ph.D. : Jawaharlal Nehru Center for Advanced
  2. Scientific Research, Bangalore, India (2008).
  3. M.Sc. (Physics) : Science College, Calcutta University,
  4. India (2001).
  5. B.Sc. (Physics) : St. Xavier's College, Calcutta University, India (1999).

Biography:

Research Interest

  • Catalytic mechanism of cellulose degradation by enzymes (cellobiohydrolases) using QM/MM simulations
  • Dissolution of cellulose in selected ionic liquids
  • Hydrolysis of cellulose in acidic medium using Car-Parrinello molecular dynamics simulations

Publications

9. High-performance Computer Simulation in the Energy Biosciences
J. Xu, M. Crowley, L. Petridis, H. Guo, H. Guo, M. Krishnan, B. Lindner, A. Summers, S. Miller, L. Liang, J. Parks, R. Schulz, M. Saharay, X. Cheng, Jeremy C. Smith
Journal of Physics: Conference Series (2009) (in press)

8. QM/MM analysis of cellulase active sites and actions of the enzymes on substrates
Moumita Saharay, H. B. Guo, J. C. Smith, and H. Guo
Biofuels (ACS) (in press) (2009)

7. Ab initio molecular dynamics investigations of structural, electronic, and dynamical properties of water in supercritical carbon dioxide
Moumita Saharay and Sundaram Balasubramanian
Indian Journal of Physics, vol 83, page 13-29 (2009)

6. Ab initio studies on [BMIM][PF6]-CO2 mixture and CO2 clusters
B. L. Bhargava, Moumita Saharay, Sundaran Balasubramanian
Bulletin of Materials Science, vol-31, page 327-334 (2008).

5. Evolution of Intermolecular Structure and Dynamics in Supercritical Carbon dioxide with Pressure: An Ab Initio Molecular Dynamics Study
Moumita Saharay and Sundaram Balasubramanian
J. Phys. Chem. B, vol 111, pp 387-392 (2007)

4. Electron Donor-Acceptor Interactions in Ethanol-CO2 Mixtures: An Ab Initio Molecular Dynamics Study of Supercritical Carbon dioxide
Moumita Saharay and Sundaram Balasubramanian
J. Phys. Chem. B, vol - 110, page 3782-3790 (2006)

3. Enhanced Molecular Multipole Moments and Solvent Structure in Supercritical Carbon dioxide
Moumita Saharay and Sundaram Balasubramanian
ChemPhysChem, vol - 5, page - 1442-1445 (2004)

2. Ab initio Molecular-Dynamics study of Supercritical Carbon dioxide
Moumita Saharay and Sundaram Balasubramanian
Journal of Chemical Physics , vol - 120, page - 9694 (2004)

1. Persistence in an antiferromagnetic Ising system with conserved magnetization
Moumita Saharay and Parongama Sen
Physica A, vol - 318, page - 243-250 (2003)