Noura Dawass

B IBLIOGRAPHY 147 [112] J. D. Weeks, D. Chandler, and H. C. Andersen, Role of repulsive forces in de- termining the equilibrium structure of simple liquids, Journal of Chemical Physics 54 , 5237–5247 (1971). [113] P. Ganguly and N. F. A. van der Vegt, Convergence of sampling Kirkwood- Buff integrals of aqueous solutions with molecular dynamics simulations, Journal of Chemical Theory and Computation 9 , 1347–1355 (2013). [114] P. E. Smith, E. Matteoli, and J. P. O’Connell, Fluctuation theory of so- lutions: applications in chemistry, chemical engineering, and biophysics (CRC Press, Boca Raton, Florida, 2013). [115] A. Ben-Naim, Theoretical aspects of self-assembly of proteins: A Kirkwood- Buff-theory approach, Journal of Chemical Physics 138 , 224906 (2013). [116] G. Giambasu, T. Luchko, D. Herschlag, D. York, and D. Case, Ion count- ing from explicit-solvent simulations and 3d-rism, Biophysical Journal 106 , 883 – 894 (2014). [117] M. M. Reif, M. Winger, and C. Oostenbrink, Testing of the GROMOS force– field parameter set 54a8: Structural properties of electrolyte solutions, lipid bilayers, and proteins, Journal of Chemical Theory and Computation 9 , 1247–1264 (2013). [118] T. J. H. Vlugt and N. Dawass, Kirkwood–Buff integrals of finite systems: geometric functions w(x), https://data.4tu.nl/articles/Kirkwood_ Buff_integrals_of_finite_systems_geometric_functions_w_x_ /12708683 (2018). [119] G. Torrie and J. Valleau, Nonphysical sampling distributions in Monte Carlo free–energy estimation: Umbrella sampling, Journal of Computa- tional Physics 23 , 187 – 199 (1977). [120] J. G. Kirkwood and E. M. Boggs, The radial distribution function in liquids, Journal of Chemical Physics 10 , 394–402 (1942). [121] D. V. Griffiths and I. M. Smith, Numerical methods for engineers , 2nd ed. (CRC press, Boca Raton, Florida, 2006). [122] B. A. Strøm, J.-M. Simon, S. K. Schnell, S. Kjelstrup, J. He, and D. Bedeaux, Size and shape effects on the thermodynamic properties of nanoscale vol- umes of water, Physical Chemistry Chemical Physics 19 , 9016–9027 (2017).

RkJQdWJsaXNoZXIy ODAyMDc0