References
- H. Ohtaki and T. Radnai, Chem. Rev. 93, 1157 (1993).
- Y. Marcus, Chem. Rev. 109, 1346 (2009).
- D.M. Rogers, D. Jiao, L.R. Pratt, and S.B. Rempe, Ann. Rep. Comput. Chem. 8, 71 (2012).
- I. Restrepo-Angulo, A.D. Vizcaya-Ruiz, and J. Camacho, J. Appl. Toxicol. 30, 497 (2010).
- B. Roux, S. Bernéche, B. Egwolf, B. Lev, S.Y. Noskov, C.N. Rowley, and H. Yu, J. Gen. Physiol. 137, 415 (2011).
- J. Payandeh, T. Scheuer, N. Zheng, and W.A. Catterall, Nature 475, 353 (2011).
- R. Horn, Nature 475, 305 (2011).
- O. Beckstein, K. Tai, and M.S.P. Sansom, J. Am. Chem. Soc. 126, 14694 (2004).
- D.A. Doyle, J.M. Cabral, R.A. Pfuetzner, A. Kuo, J.M. Gulbis, S.L. Cohen, B.T. Chait, and R. MacKinnon, Science 280, 69 (1998).
- M. Zhou and R. MacKinnon, J. Mol. Biol. 338, 839 (2004).
- Y. Zhou and R. MacKinnon, J. Mol. Biol. 333, 965 (2003).
- K. Neupert-Laves and M. Dobler, Helv. Chim. Acta 58, 432 (1975).
- Y. Zhou, J.H. Morais-Cabral, A. Kaufman, and R. MacKinnon, Nature 414, 43 (2001).
- D.J. Benos, Am. J. Physiol. Cell Physiol. 242, C131 (1982).
- L.G. Palmer, J. Membr. Biol. 67, 91 (1982).
- V. Carnevale, W. Treptow, and Michael L. Klein, J. Phys. Chem. Lett. 2, 2504 (2011).
- G. Beurskens and G.A. Jeffrey, J. Chem. Phys. 41, 924 (1964).
- G. Beurskens and G.A. Jeffrey, J. Chem. Phys. 41, 917 (1964).
- N.T. Skipper and G.W. Neilson, J. Phys. 1, 4141 (1989).
- G.W. Neilson, P.E. Mason, S. Ramos, and D. Sullivan, Philos. Trans. R. Soc. London A 359, 1575 (2001).
- S.E. McLain, S. Imberti, A.K. Soper, A. Botti, F. Bruni, and M.A. Ricci, Phys. Rev. B 74, 094201 (2006).
- S. Ansell, A.C. Barnes, P.E. Mason, G.W. Neilson, and S. Ramos, Biophys. Chem. 124, 171 (2006).
- T. Megyes, S. Bálint, T. Grósz, T. Radnai, I. Bakó, and P. Sipos, J. Chem. Phys. 128, 044501 (2008).
- J. Mähler and I. Persson, Inorg. Chem. 51, 425 (2012).
- G.W. Neilson and N. Skipper, Chem. Phys. Lett. 114, 35 (1984).
- A.K. Soper and K. Weckström, Biophys. Chem. 124, 180 (2006).
- V.A. Glezakou, Y. Chen, J.L. Fulton, G.K. Schenter, and L.X. Dang, Theor. Chem. Acc. 115, 86 (2006).
- R. Mancinelli, A. Botti, F. Bruni, M.A. Ricci, and A.K. Soper, J. Phys. Chem. B 111, 13570 (2007).
- M. Mezei and D.L. Beveridge, J. Chem. Phys. 74, 6902 (1981).
- S.H. Lee and J.C. Rasaiah, J. Chem. Phys. 101, 6964 (1994).
- M. Carrillo-Tripp, H. Saint-Martin, and I. Ortega-Blake, J. Chem. Phys. 118, 7062 (2003).
- S. Varma and S.B. Rempe, Biophys. Chem. 124, 192 (2006).
- S.S. Azam, Z. Haq, and M.Q. Fatmi, J. Mol. Liq. 153, 95 (2010).
- A. Tongraar, K.R. Liedl, and B.M. Rode, J. Phys. Chem. A 102, 10340 (1998).
- S.B. Rempe and L.R. Pratt, Fluid Phase Equilib. 183, 121 (2001).
- M. Cavallari, C. Cavazzoni, and M. Ferrario, Mol. Phys. 102, 959 (2004).
- J.A. White, E. Schwegler, G. Galli, and F. Gygi, J. Chem. Phys. 113, 4668 (2000).
- T. Ikeda, M. Boero, and K. Terakura, J. Chem. Phys. 126, 034501 (2007).
- H.J. Kulik, N. Marzari, A.A. Correa, D. Prendergast, E. Schwegler, and G. Galli, J. Phys. Chem. B 114, 9594 (2010).
- D. Bucher, L. Guidoni, P. Carloni, and U. Rothlisberger, Biophys. J. 98, L47 (2010).
- C.N. Rowley and B. Roux, J. Chem. Theory Comput. 8, 3526 (2012).
- L.M. Ramaniah, M. Bernasconi, and M. Parrinello, J. Chem. Phys. 111, 1587 (1999).
- S.B. Rempe, D. Asthagiri, and L.R. Pratt, Phys. Chem. Chem. Phys. 6, 1966 (2004).
- T.W. Whitfield, S. Varma, E. Harder, G. Lamoureux, S.B. Rempe, and B. Roux, J. Chem. Theory Comput. 3, 2068 (2007).
- Y. Liu, H. Lu, Y. Wu, T. Hu, and Q. Li, J. Chem. Phys. 132, 124503 (2010).
- A. Bankura, V. Carnevale, and Michael L. Klein, J. Chem. Phys. 138, 014501 (2013).
- S. Grimme, J. Comput. Chem. 25, 1463 (2004).
- S. Grimme, J. Comput. Chem. 27, 1787 (2006).
- S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010).
- O.A. von Lilienfeld, I. Tavernelli, U. Rothlisberger, and D. Sebastiani, Phys. Rev. Lett. 93, 153004 (2004).
- A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009).
- E.R. Johnson and A.D. Becke, J. Chem. Phys. 124, 124 (2006).
- M. Dion, H. Rydberg, E. Schröder, D.C. Langreth, and B.I. Lundqvis, Phys. Rev. Lett. 92, 246401 (2004).
- K. Lee, E.D. Murray, L. Kong, B.I. Lundqvist, and D.C. Langreth, Phys. Rev. B 82, 081101 (2010).
- A.D. Becke, Phys. Rev. A 38, 3098 (1988).
- C. Lee, W. Yang, and R.G. Parr, Phys. Rev. B 37, 785 (1988).
- J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
- J. Schmidt, J. VandeVondele, I.-F.W. Kuo, D. Sebastiani, J.I. Siepmann, J. Hutter, and C.J. Mundy, J. Phys. Chem. B 113, 11959 (2009).
- R. Jonchiere, A.P. Seitsonen, G. Ferlat, A.M. Saitta, and R. Vuilleumier, J. Chem. Phys. 135, 154503 (2011).
- Z. Ma, Y. Zhang, and M.E. Tuckerman, J. Chem. Phys. 137, 044506 (2012).
- S. Yoo and S.S. Xantheas, J. Chem. Phys. 134, 121105 (2011).
- J. Wang, G. Román-Pérez, J.M. Soler, E. Artacho, and M.-V. Fernández-Serra, J. Chem. Phys. 134, 024516 (2011).
- Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998).
- C. Zhang, J. Wu, G. Galli, and F. Gygi, J. Chem. Theory Comput. 7, 3054 (2011).
- J.P. Perdew and W. Yue, Phys. Rev. B 33, 8800 (1986); É.D. Murray, K. Lee, and D.C. Langreth, J. Chem. Theory Comput. 5, 2754 (2009).
- J. Klimes, D.R. Bowler, and A. Michaelides, J. Phys. 22, 022201 (2010).
- D. Bohm and D. Pines, Phys. Rev. 92, 609 (1953); D.C. Langreth and J.P. Perdew, Phys. Rev. B 15, 2884 (1977).
- http://cp2k.berlios.de/.
- J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, and J. Hutter, Comput. Phys. Commun. 167, 103 (2005).
- W. Kohn and L. Sham, J. Phys. Rev. 140, A1133 (1965).
- S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 54, 1703 (1996).
- C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B 58, 3641 (1998).
- J. VandeVondele and J. Hutter, J. Chem. Phys. 127, 114105 (2007).
- S. Nosé, Mol. Phys. 52, 255 (1984); W.G. Hoover, Phys. Rev. A 31, 1695 (1985).
- G.J. Martyna, M.L. Klein, and M. Tuckerman. J. Chem. Phys. 97, 2635 (1992).
- A. Grossfield, P. Ren, and J.W. Ponder, J. Am. Chem. Soc. 125, 15671 (2003).
- L.X. Dang, J.E. Rice, J. Caldwell, and P.A. Kollman, J. Am. Chem. Soc. 113, 2481 (1991).
- G. Lamoureux and B. Roux, J. Phys. Chem. B 110, 3308 (2006).
- K. Schuchardt, B. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, and T. Windus, J. Chem. Inf. Model. 47, 1045 (2007).