Water models reference interaction site model

One important class of integral equation theories is based on the reference interaction site model (RISM) proposed by Chandler [77]. These RISM theories have been used to smdy the confonnation of small peptides in liquid water [78-80]. However, the approach is not appropriate for large molecular solutes such as proteins and nucleic acids. Because RISM is based on a reduction to site-site, solute-solvent radially symmetrical distribution functions, there is a loss of infonnation about the tliree-dimensional spatial organization of the solvent density around a macromolecular solute of irregular shape. To circumvent this limitation, extensions of RISM-like theories for tliree-dimensional space (3d-RISM) have been proposed [81,82],... 

The original OZ equation can be applied only to liquids composed of spherically symmetrical particles, namely atoms. Chandler and Andersen proposed one of the possible extensions to treat general polyatomic cases, referred to as the reference interaction site model (RISM) or site-site OZ (SSOZ) theory [4], This has been further extended by Hirata and Rossky to be applicable to polar molecules such as water [5], In the RISM theory,... 

Kinoshita M, Hirata F (1997) Analysis of salt effects on solubility of noble gases in water using the reference interaction site model theory. J Chem Phys 106 5202-5215... 

RISM reference interacting site model SAFT statistical associating fluid theory SOFT site density functional theory SPC simple point charged model (for water)... 

Kovalenko A, Ten-No S, Hirata F Solution of three-dimensional reference interaction site model and hypemetted chain equations for simple point charge water by modified method of direct inversion in iterative subspace, J Comput Chem 20(9) 928-936, 1999. 

A. Kovalenko and F. Hirata. Self-consistent description of a metal-water interface by the Kohn-Sham density functional theory and the three-dimensional reference interaction site model. J. Chem. Phys. 110,1999, 10095-10112. 

The PB model does not take hehcosity into consideration (Figure 27.6). However, its extended version, developed by Dauxois [21,22], does. We refer to this model as Peyrard-Bishop-Dauxois (PBD) model. The helicoidal structure of the DNA chain implies that nucleotides from different strands become close enough so that they interact through water filaments. This means that a nucleotide at the site n of one strand interacts with both (n + h)th and (n — h)th nucleotides of... 

A new empirical potential for water has been developed using spectroscopic data, which is able to model condensed water with good accuracy.483 The potential is referred to as the VRT(ASP-W)III potential (the third fitting of the Anisotropic Site Potential with Woemer dispersion to Vibration-Rotation Tunnelling data). It give excellent results for vibrational properties of water clusters up to (H20)6, but unlike earlier spectroscopically derived potentials also models the liquid state well. MC simulations are used to study the liquid state properties. It is noted that this potential only partly accounts for many-body interactions (the induction term) and the simulations do not include... 

Going beyond the single site case, the theory was recently extended such that the d molecules can have an arbitrary number of association sites [90]. In this approach the interaction between s molecules was also that of the hard sphere reference fluid. To add spherically symmetric attractions (square well, U, etc.) between s molecules, one simply needs to employ the appropriate reference system (square well, LJ, etc.). Work is currently under way to employ this association theory as a model for ion-water solvation. 

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