Parametrization of the radial distribution function and thermodynamic properties of the restricted primitive model of electrolyte solutions

1983 ◽  
Vol 33 (7) ◽  
pp. 763-771 ◽  
Author(s):  
J. Sýs ◽  
S. Labík ◽  
A. Malijevský
Keyword(s):  
Distribution Function ◽  
Thermodynamic Properties ◽  
Radial Distribution Function ◽  
Radial Distribution ◽  
Electrolyte Solutions ◽  
Primitive Model ◽  
Restricted Primitive Model

The Percus–Yevick approximation near the triple point of argon

1969 ◽  
Vol 47 (23) ◽  
pp. 2709-2713 ◽  
Author(s):  
R. O. Watts
Keyword(s):  
Distribution Function ◽  
Perturbation Theory ◽  
Thermodynamic Properties ◽  
Radial Distribution Function ◽  
Radial Distribution ◽  
Triple Point ◽  
Triple Point Of Argon ◽  
Experimental Values

The radial distribution function and thermodynamic properties of argon are calculated using the (12, 6) potential and the Percus–Yevick approximation. The results are compared with experimental values for argon, the machine calculations of Verlet and of McDonald and Singer, and with the perturbation theory of Barker and Henderson.

The Influence of Hydrogen atoms on the Performance of Radial Distribution Function Based Descriptors in the Chemoinformatic Studies of HIV-1 Prote-ase Complexes with Inhibitors.

2020 ◽  
Vol 17 ◽  
Author(s):  
Jurica Novak ◽  
Maria A. Grishina ◽  
Vladimir A. Potemkin
Keyword(s):  
Distribution Function ◽  
Radial Distribution Function ◽  
Radial Distribution ◽  
Current Model ◽  
Direct Interaction ◽  
Hydroxyl Group ◽  
Linear Regression Method ◽  
Hydrogen Atoms ◽  
Protease Enzyme ◽  
Hiv 1

: In this letter the newly introduced approach based on the radial distribution function (RDF) weighted by the number of va-lence shell electrons is applied for a series of HIV-1 protease enzyme and its complexes with inhibitors to evaluate the influ-ence of hydrogen atoms on the performance of the model. The multiple linear regression method was used for the selection of the relevant descriptors. Two groups of residues having dominant contribution to the RDF descriptor are identified as relevant for the inhibition. In the first group are residues like Arg8, Asp25, Thr26, Gly27 and Asp29, which establish direct interaction with the inhibitor, while the second group consists of the amino acids at the interface of the two homodimer sub-units or with the solvent. The crucial motif pointed out by our approach as the most important for inhibition of the enzyme’s activity and present in all inhibitors is hydroxyl group that establish hydrogen bond with Asp25 side chain. Additionally, the comparison to the model without hydrogen showed that both models are of similar quality, but the downside of the current model is the need for the determination of residues’ protonation states.

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