The radial distribution function of a soft-repulsive hard core particle system

1981 ◽  
Vol 31 (1) ◽  
pp. 8-15 ◽  
Author(s):  
S. Labík ◽  
A. Malijevský ◽  
I. Nezbeda
Keyword(s):  
Distribution Function ◽  
Radial Distribution Function ◽  
Radial Distribution ◽  
Particle System ◽  
Hard Core ◽  
Core Particle

SQUARE-WELL FLUID AT LOW DENSITIES

1967 ◽  
Vol 45 (12) ◽  
pp. 3959-3978 ◽  
Author(s):  
J. A. Barker ◽  
D. Henderson
Keyword(s):  
Distribution Function ◽  
Correlation Function ◽  
Critical Temperature ◽  
Radial Distribution Function ◽  
Radial Distribution ◽  
Virial Coefficients ◽  
Hard Core ◽  
Direct Correlation Function ◽  
Virial Series ◽  
Square Well

Values for the radial distribution function and the direct correlation function at low densities and for the first five virial coefficients are obtained for a fluid of molecules interacting according to the square-well potential when the width of the attractive well is half the radius of the hard core. It is found that the higher-order coefficients are surprisingly large and, as a result, the virial series fails to converge even at temperatures and volumes significantly greater than the critical temperature and volume. Comparisons of these exact virial coefficients with those given by several approximate theories are made. Values are also given for the first five virial coefficients when the width of the attractive well is equal to the radius of the hard core.

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.

Effect of Substrate Temperature and Incident Energy for Alloyzation of Co onto Cu(001) Substrate

2008 ◽  
Vol 47-50 ◽  
pp. 375-378 ◽  
Author(s):  
Zheng Han Hong ◽  
Shun Fa Hwang ◽  
Te Hua Fang
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Substrate Temperature ◽  
Radial Distribution Function ◽  
Radial Distribution ◽  
Incident Energy

The mixing situation of Co atoms implanting onto Cu(001) substrate is investigated with regard to incident energy and substrate temperature by molecular dynamics. The results indicate that higher substrate temperature and/or incident energy will result in higher intermixing between the incident atoms and the substrate atoms. Furthermore, the value of the first peak of the radial distribution function (RDF) becomes lower and wider for the Co-Cu system as the substrate temperature and/or incident energy are increased.

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