Papers related to HSMC and HSMD

  1. Ignacio J. General, Ralitsa Dragomirova & Hagai Meirovitch, A New Method for Calculating the Absolute Free energy of Binding: the Effect of a Mobile Loop on the Avidin/Biotin Complex, J. Phys. Chem. B 2011: 115(1), 168-175.

  2. Ignacio J. General and Hagai Meirovitch, Relative stability of the open and closed conformations of the active site loop of streptavidin, J. Chem. Phys. 2011: 134, 025104-17.

  3. Mihailescu M. and Meirovitch H. Absolute free energy and entropy of a mobile loop of the enzyme AcetylCholineEsterase, J. Phys. Chem. B 2009: 113, 7950–7964.

  4. Cheluvaraja S, Mihailescu M, Meirovitch H. Entropy and free energy of a mobile loop in explicit water, J. Phys. Chem. B 2008: 112, 9512–9522.

  5. Cheluvaraja S, Meirovitch H. Stability of the free and bound microstates of a mobile loop of α- aqmylase obtained from the absolute entropy and free energy, J. Chem. Theory Comput. 2008: 4, 192-208.

  6. White, RP and Meirovitch, H. Free volume hypothetical scanning molecular dynamics method for the absolute free energy of liquids, J. Chem. Phys. 124, 204108 (2006).

  7. Cheluvaraja S, Meirovitch H. Calculation of the entropy and free energy of peptides by molecular dynamics simulations using the hypothetical scanning molecular dynamics method, J. Chem. Phys. 124, 1 (2006).

  8. White RP, Meirovitch H. Calculation of the entropy of random coil polymers with the hypothetical scanning Monte Carlo Method. J. Chem. Phys. 2005:123, 214908-11.

  9. Cheluvaraja S, Meirovitch H. Calculation of the entropy and free energy by the hypothetical scanning Monte Carlo Method: Application to peptides. J. Chem. Phys. 2005:122; 54903-54914.

  10. White RP, Meirovitch H. Lower and upper bounds for the absolute free energy by the hypothetical scanning Monte Carlo method: Application to liquid argon and water. J. Chem. Phys. 2004:121; 10889-10904.

  11. Cheluvaraja S, Meirovitch H. Simulation method for calculating the entropy and free energy of peptides and proteins. Proc. Natl. Acad. Sci. USA 2004:101;9241-9246.

  12. White RP, Meirovitch H. A simulation method for calculating the Absolute entropy and free energy of  fluids: Application to liquid argon and water. Proc. Natl. Acad. Sci. USA 2004:101; 9235-9240.

  13. White RP, Meirovitch H. Absolute entropy and free energy of fluids using the hypothetical scanning method.. II. Transition Probabilities from Canonical Monte Carlo Simulations of Partial Systems. J. Chem. Phys. 2003: 119; 12096-12105.

  14. Szarecka A, White RP, Meirovitch H. Absolute entropy and free energy of fluids using the hypothetical scanning method. I. Calculation of transition probabilities from local grand canonical partition functions. J. Chem. Phys. 2003: 119; 12084-12095.



last updated 11/19/10