1. B. R. Prasad and S. Senapati*, "Explaining the differential solubility of flue gas components in ionic liquids from first-principle calculations", J.Phys. Chem. B. 113,4739, (2009).
2. V. Torbeev, H. Raghuraman, K. Mandal, S. Senapati, S. Kent, "Dynamics of flap structures in three HIV-1 protease/inhibitor complexes", J.Am. Chem. Soc. 131, 884, (2009).
3. G. Singh and S. Senapati*, "Molecular Dynamics Simulations of Ligand-induced Flap Closing in HIV-1 Protease Approach X-ray Resolution: Establishment of the Role of Bound Water in the Flap Closing Mechanism ", Biochemistry. 47, 10657 (2008).
4. V. S. V. Chaitanya and S. Senapati*, "Self-assembled Reverse Micelles in Supercritical CO2 Entrap Protein in Native State ", J. Am. Chem. Soc. 130, 1866 (2008).
5. S. Senapati*, "How strongly can calcium ion influence the hydrogen-bond dynamics at complex aqueous interfaces?",
J. Chem. Phys. 126, 204710 (2007).
6. S. Senapati*, Y. Cheng, and J. A. McCammon, "In-situ synthesis of a tacrine-triazole-based inhibitor of acetylcholinesterase: Configurational selection imposed by steric interactions", J. Med. Chem. 49, 6222, (2006).
7. S. Senapati*, J. M. Bui, and J. A. McCammon, "Induced Fit in Mouse Acetylcholinesterase upon Binding a Femtomolar Inhibitor: A Molecular Dynamics Study '', J. Med. Chem. 48, 8155 (2005).
8. S. Senapati*, C. F. Wong and J. A. McCammon, "Finite concentration effects on diffusion-controlled reactions",
J. Chem. Phys. 121, 7896 (2004).
9. S. Senapati and M. L. Berkowitz, "Computer simulation studies of water states in perfluoropolyether reverse micelles: Effects of changing the counterion", J. Phys. Chem. A 108, 9768 (2004).
10. S. Senapati and M. L. Berkowitz, "Molecular dynamics simulation studies of ployether and perfluoropolyether surfactant based reverse micelles in supercritical carbon dioxide", J. Phys. Chem. B 107, 12906 (2003).
11. S. Senapati and M. L. Berkowitz, "Water structure and dynamics in phosphate fluorosurfactant based reverse micelle: A computer simulation study", J. Chem. Phys. 118, 1937 (2003).
12. S. Senapati*, "A molecular dynamics simulation study of the dimethyl sulfoxide liquid-vapor interface", J. Chem. Phys. 117, 1812 (2002).
13. C. D. Bruce, S. Senapati, M. L. Berkowitz, L. Perera, and M.D.E. Forbes, "Molecular dynamics simulations of sodium dodecyl sulfate micelle in water: The behavior of water", J. Phys. Chem. B 106, 10902 (2002).
14. S. Senapati, J. S. Keiper, J. M. DeSimone, G. D. Wignall, Y. B. Melnichenko, H. Frienlinghaus, and M. L. Berkowitz, "Structure of phosphate fluorosurfactant based reverse micelles in supercritical carbon dioxide", Langmuir 18, 7371 (2002).
15. S. Senapati and M. L. Berkowitz, "Computer simulation study of the interface width of the liquid/liquid interface",
Phys. Rev. Lett. 87, 176101 (2001).
16. S. Senapati and A. Chandra, "Effects of confinement on structure, dielectric and dynamics of water in small hydrophobic cavity", J. Phys. Chem. B 105, 5106 (2001).
17. S. Senapati and A. Chandra, "Surface charge induced modifications of the structure and dynamics of mixed dipolar liquids at solid-liquid interfaces: A molecular dynamics simulation study", J. Chem. Phys. 113, 8817 (2000).
18. S. Senapati and A. Chandra,"Structure of a mixed dipolar liquid near a metal surface: A combined approach of weighted density and perturbative approximations", Phys. Rev. E 62, 1017 (2000).
19. S. Senapati and A. Chandra, "Dynamics of polarization relaxation in a dipolar mixture at solid-liquid interface", J. Chem. Phys. 113, 377 (2000).
20. S. Senapati and A. Chandra, "Interfacial structure of a mixed dipolar liquid in contact with a charged solid surface",
J. Chem. Phys. 112, 10467 (2000).
21. S. Senapati and A. Chandra, "Interfacial structure of a solute-solvent mixture in contact with a semipermeable membrane", Ind. J. Chem. A 39, 219 (2000).
22. S. Senapati and A. Chandra, "Molecular dynamics simulations of simple dipolar liquids in spherical cavity: Effects of confinement on structural, dielectric and dynamical properties", J. Chem. Phys. 111, 1223 (1999).
23. D. Das, S. Senapati and A. Chandra, "Structure of dipolar liquids near charged solid surfaces: A nonlinear theory based on a density functional approach and Monte Carlo simulations", J. Chem. Phys. 110, 8129 (1999).
24. S. Senapati and A. Chandra, "Nonlinear theory of metal-solvent interface using density functional approach", Phys. Rev. E, 59, 3140 (1999).
25. S. Senapati and A. Chandra, "Structure and dynamics of mixed dipolar liquids near solid surfaces: A molecular dynamics simulation study", Chem. Phys. 242, 353 (1999).
26. A. Chandra, S. Senapati and D. Sudha, "Dynamics of polarization relaxation at soild-liquid interface", J. Chem. Phys. 109, 10439 (1998).
27. S. Senapati and A. Chandra, "Computer simulation of dipolar liquids near charged solid surfaces: Electric field induced modifications of structure and dynamics of interfacial solvent", J. Mol. Struc. (Theochem), 455, 1 (1998).
28. A. Chandra and S. Senapati, "Rotational dielectric friction and molecular relaxation at metal-solvent interfaces", J. Mol. Liq. 77, 77 (1998).
29. S. Senapati and A. Chandra, "Molecular relaxation in simple dipolar liquids confined between two solid surfaces",
Chem. Phys. 231, 65 (1998).
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