Molecular theories and simulation of ions and polar molecules in water

Journal of Physical Chemistry A

Volumn 102, Issue 41, 1998, Pages 7885-7895

  Hummer, Gerhard ^a   Pratt, Lawrence R ^a   García, Angel E ^a  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000539134     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp982195r     Document Type: Review

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81. The total CPU time of all imidazole and imidazolium simulations with N = 16 and 32 water molecules was, including equilibrations, 4 and 8 h on a single SGI R10000 chip, respectively. By extrapolating the N = 16 and 32 results to N → ∞, we obtain an effective Born radius of 0.30 nm and a solvation free energy difference between Im(+) and Im(p) that is within 1.2 kJ/mol of the fit to all data for 16 ≤ N ≤ 512.
82. Several related works have become available since the writing of this paper. Hünenberger, P. H.; van Gunsteren, W. F. J. Chem. Phys. 1998, 108, 6117. Bogusz, S.; Cheatham, T. E., III; Brooks, B. R. J. Chem. Phys. 1998, 108, 7070. Levy, R. M.; Gallicchio, E. Ann. Rev. Phys. Chem. 1998. Submitted for publication. Darden, T.; Pearlman, D.; Pedersen, L. 1998. Preprint. Sham, Y. Y.; Warshel, A. 1998. Preprint.
83. Several related works have become available since the writing of this paper. Hünenberger, P. H.; van Gunsteren, W. F. J. Chem. Phys. 1998, 108, 6117. Bogusz, S.; Cheatham, T. E., III; Brooks, B. R. J. Chem. Phys. 1998, 108, 7070. Levy, R. M.; Gallicchio, E. Ann. Rev. Phys. Chem. 1998. Submitted for publication. Darden, T.; Pearlman, D.; Pedersen, L. 1998. Preprint. Sham, Y. Y.; Warshel, A. 1998. Preprint.
84. Several related works have become available since the writing of this paper. Hünenberger, P. H.; van Gunsteren, W. F. J. Chem. Phys. 1998, 108, 6117. Bogusz, S.; Cheatham, T. E., III; Brooks, B. R. J. Chem. Phys. 1998, 108, 7070. Levy, R. M.; Gallicchio, E. Ann. Rev. Phys. Chem. 1998. Submitted for publication. Darden, T.; Pearlman, D.; Pedersen, L. 1998. Preprint. Sham, Y. Y.; Warshel, A. 1998. Preprint.
85. Several related works have become available since the writing of this paper. Hünenberger, P. H.; van Gunsteren, W. F. J. Chem. Phys. 1998, 108, 6117. Bogusz, S.; Cheatham, T. E., III; Brooks, B. R. J. Chem. Phys. 1998, 108, 7070. Levy, R. M.; Gallicchio, E. Ann. Rev. Phys. Chem. 1998. Submitted for publication. Darden, T.; Pearlman, D.; Pedersen, L. 1998. Preprint. Sham, Y. Y.; Warshel, A. 1998. Preprint.
86. Several related works have become available since the writing of this paper. Hünenberger, P. H.; van Gunsteren, W. F. J. Chem. Phys. 1998, 108, 6117. Bogusz, S.; Cheatham, T. E., III; Brooks, B. R. J. Chem. Phys. 1998, 108, 7070. Levy, R. M.; Gallicchio, E. Ann. Rev. Phys. Chem. 1998. Submitted for publication. Darden, T.; Pearlman, D.; Pedersen, L. 1998. Preprint. Sham, Y. Y.; Warshel, A. 1998. Preprint.