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118 Bibliographie<br />

35. Wang, Z.-X., Zhang, W., Wu, C., Lei, H., Cieplak, P. et Duan, Y. Strike a balance :<br />

Optimization of backbone torsion <strong>par</strong>ameters of AMBER polarizab<strong>le</strong> force field for<br />

simulations of proteins and pepti<strong>de</strong>s. J. Comput. Chem. 27, 781–790 (2005).<br />

36. Warshel, A. et Russell, S. T. Calculations of e<strong>le</strong>ctrostatic interactions in biological<br />

systems and in solutions. Q. Rev. Biophys. 17, 283–421 (1984).<br />

37. Kollman, P. Free energy calculations : Applications to chemical and biochemical<br />

phenomena. Chem. Rev. 93, 2395–2417 (1993).<br />

38. Warshel, A. et Parson, W. W. Dynamics of biochemical and biophysical reactions :<br />

insight from computer simulations. Q. Rev. Biophys. 34, 563–670 (2001).<br />

39. Karplus, M. et McCammon, J. A. Mo<strong>le</strong>cular dynamics simulations of biomo<strong>le</strong>cu<strong>le</strong>s.<br />

Nature Structural Biology 9, 646–652 (2002).<br />

40. Du<strong>de</strong>v, T. et Lim, C. Metal Binding Affinity and Se<strong>le</strong>ctivity in Metalloproteins : In-<br />

sights from Computational Studies. Annual Review of Biophysics 37, 97–116 (2008).<br />

41. Shostak, S. L., Ebenstein, W. L. et Muenter, J. S. The dipo<strong>le</strong> moment of water.<br />

I. Dipo<strong>le</strong> moments and hyperfine properties of H2O and HDO in the ground and<br />

excited vibrational states. J. Chem. Phys. 94, 5875–5882 (1991).<br />

42. Gubskaya, A. V. et Kusalik, P. G. The total mo<strong>le</strong>cular dipo<strong>le</strong> moment for liquid<br />

water. J. Chem. Phys. 117, 5290–5302 (2002).<br />

43. Guillot, B. A reappraisal of what we have <strong>le</strong>arnt during three <strong>de</strong>ca<strong>de</strong>s of computer<br />

simulations on water. J. Mol. Liq. 101, 219–260 (2002).<br />

44. Berendsen, H. J. C. dans CECAM Workshop (1972).<br />

45. Warshel, A. Calculations of chemical processes in solutions. J. Phys. Chem. 83,<br />

1640–1652 (1979).<br />

46. Åqvist, J. et Hansson, T. On the Validity of E<strong>le</strong>ctrostatic Linear Response in Polar<br />

Solvents. J. Phys. Chem. 100, 9512 –9521 (1996).<br />

47. Rizzo, R. C. et Jorgensen, W. L. OPLS All-Atom Mo<strong>de</strong>l for Amines : Resolution of<br />

the Amine Hydration Prob<strong>le</strong>m. J. Am. Chem. Soc. 121, 4827 –4836 (1999).<br />

48. Grossfield, A., Ren, P. et Pon<strong>de</strong>r, J. W. Ion Solvation Thermodynamics from Simu-<br />

lation with a Polarizab<strong>le</strong> Force Field. J. Am. Chem. Soc. 125, 15671–15682 (2003).

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