scholarly journals A Quantum Mechanical Calculation of the Radial Distrbution Function for a Plasma

1968 ◽  
Vol 21 (2) ◽  
pp. 121 ◽  
Author(s):  
AA Barker
Keyword(s):  
Distribution Function ◽  
Radial Distribution Function ◽  
Radial Distribution ◽  
Bound States ◽  
Quantum Mechanical Calculation ◽  
Quantum Mechanical ◽  
Temperature Dependent ◽  
Mechanical Calculation ◽  
Relative Contribution ◽  
Classical Distribution

A quantum mechanical calculation of the radial distribution function g".m.(r) for unlike particles in a hydrogenous plasma is presented. Results for a neutral plasma over a range of temperatures show that gq.m.(r) differs significantly from the corresponding classical distribution function g.(r) = exp(fJel/r) when r is less than a chosen distance r" the value of which is temperature dependent. The effect of shielding, the relative contribution from scattered and bound states, and the relation to percentage ionization are discussed.

Bound states and resonances of the hydroperoxyl radical HO2: An accurate quantum mechanical calculation using filter diagonalization

1995 ◽  
Vol 103 (23) ◽  
pp. 10074-10084 ◽  
Author(s):  
Vladimir A. Mandelshtam ◽  
Tasko P. Grozdanov ◽  
Howard S. Taylor
Keyword(s):  
Bound States ◽  
Quantum Mechanical Calculation ◽  
Quantum Mechanical ◽  
Hydroperoxyl Radical ◽  
Filter Diagonalization ◽  
Mechanical Calculation

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.

Virial expansion for the radial distribution function of a fluid using the 6 : 12 potential

1966 ◽  
Vol 10 (5) ◽  
pp. 405-425 ◽  
Author(s):  
Douglas Henderson ◽  
Lynn Oden
Keyword(s):  
Distribution Function ◽  
Radial Distribution Function ◽  
Radial Distribution ◽  
Virial Expansion

Does the concept of the ice-like structure of water agree with its radial distribution function?

1981 ◽  
Vol 21 (5) ◽  
pp. 624-628
Author(s):  
V. I. Korsunskii ◽  
Yu. I. Naberukhin
Keyword(s):  
Distribution Function ◽  
Radial Distribution Function ◽  
Radial Distribution ◽  
Structure Of Water

scholarly journals Radial Distribution Function of an Amorphous Mn–P–C Alloy

1972 ◽  
Vol 43 (2) ◽  
pp. 431-434 ◽  
Author(s):  
Ashok K. Sinha ◽  
Pol Duwez
Keyword(s):  
Distribution Function ◽  
Radial Distribution Function ◽  
Radial Distribution
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