Virial Expansion of the Solution of the Kirkwood Integral Equation for the Radial Distribution Function of a Fluid

1962 ◽  
Vol 36 (7) ◽  
pp. 1817-1821 ◽  
Author(s):  
George Stell
Keyword(s):  
Integral Equation ◽  
Distribution Function ◽  
Radial Distribution Function ◽  
Radial Distribution ◽  
Virial Expansion

Radial Distribution Function of Liquid Sodium

1982 ◽  
Vol 37 (6) ◽  
pp. 594-597
Author(s):  
M. Rami Reddy
Keyword(s):  
Molecular Dynamics ◽  
Integral Equation ◽  
Distribution Function ◽  
Perturbation Theory ◽  
Radial Distribution Function ◽  
Radial Distribution ◽  
Pair Potential ◽  
Liquid Sodium ◽  
Oscillatory Potential ◽  
Molecular Dynamics Calculations

Abstract The radial distribution function of liquid sodium has been studied by considering the integral equation Perturbation Theory of Madden and Fitts for the reference part and the optimised cluster theory for the attractive part of the pair potential. Calculations were carried out for the long range oscillatory potential of Schiff. The calculated results are compared with the molecular dynamics calculations HTA, OCT and with experiment. The agreement was found to be satisfactory.

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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