(Dis)similarity Index To Compare Correlated Motions in Molecular Simulations

2015 ◽  
Vol 11 (9) ◽  
pp. 4404-4414 ◽  
Author(s):  
Matteo Tiberti ◽  
Gaetano Invernizzi ◽  
Elena Papaleo
Keyword(s):  
Molecular Simulations ◽  
Similarity Index ◽  
Correlated Motions

A Test of Three Sadism Measures

2020 ◽  
Vol 41 (4) ◽  
pp. 219-227 ◽  
Author(s):  
Bojana M. Dinić ◽  
Tara Bulut Allred ◽  
Boban Petrović ◽  
Anja Wertag
Keyword(s):  
Item Response ◽  
Social Groups ◽  
Similarity Index ◽  
Dark Triad ◽  
Hierarchical Regression ◽  
Fit Indices ◽  
Profile Similarity ◽  
Positive Attitudes ◽  
Confirmatory Factor ◽  
Positive Correlations

Abstract. The aim of this study was to evaluate psychometric properties of three sadism scales: Short Sadistic Impulse Scale (SSIS), Varieties of Sadistic Tendencies (VAST, which measures direct and vicarious sadism), and Assessment of Sadistic Personality (ASP). Sample included 443 participants (50.1% men) from the general population. Reliability based on internal consistency of all scales was good, and results of Confirmatory Factor Analysis (CFA) showed that all three scales had acceptable fit indices for the proposed structure. Results of Item Response Theory (IRT) analysis showed that all three scales had higher measurement precision (information) in above-average scores. Validity of the scales was supported through moderate to high positive correlations with the Dark Triad traits, especially psychopathy, as well as positive correlations with aggressiveness and negative with Honesty-Humility. Moreover, results of hierarchical regression analysis showed that all three measures of direct, but not vicarious sadism, contributed significantly above and beyond other Dark Triad traits to the prediction of increased positive attitudes toward dangerous social groups. The profile similarity index showed that the SSIS and the ASP were highly overlapping, while vicarious sadism seems distinct from other sadism scales.

Carabidae of Barnaul city parks: ecological characteristics and species composition

2018 ◽  
Vol 8 (2) ◽  
pp. 348-353
Author(s):  
E. A. Kuchina ◽  
N. D. Ovcharenko ◽  
L. D. Vasileva
Keyword(s):  
Species Composition ◽  
Diversity Index ◽  
Similarity Index ◽  
Life Forms ◽  
Ground Beetles ◽  
Forest Steppe ◽  
Ecological Groups ◽  
Dominant Group ◽  
Species Diversity Index ◽  
Steppe Species

<p>Anthropogenic impact on the population of ground beetles leads to a change in their numbers, structure of dominance, density, species composition, spectrum of life forms. This makes the beetles Carabidae a convenient and informative bioindicator of the ecological state of biocenoses. The material for this work was the Carabidae collections conducted in June-August 2016-2017 in the park zone of different regions of Barnaul, differing in location, area, hydrological regime, vegetation cover, purpose and anthropogenic load. When processing the material, the quantitative, species and generic composition of the carabidae was determined, calculations were made for such indicators as the Berger-Parker dominance index, the Shannon species diversity index (Hs), and the Jacquard species similarity index. The fauna (Coleoptera, Carabidae) of the park zone of Barnaul is represented by 55 species belonging to 20 genera. The dominant group is represented by species belonging to steppe, forest and polyzonal groups. Forest-steppe species of ground beetles as dominants have not been identified in any of the investigated territories. The greatest variety of ecological groups was noted on the territory of the Yubileyny рark, which is explained by the presence of zones with various microclimatic conditions, the presence of a birch grove that flows through the park with the Pivovarka River, and a wide log in the park. Registered species belong to eight groups of life forms belonging to two classes - zoophagous and myxophytophagous. On the numerical and species abundance, zoophages predominate. The spectrum of life forms corresponds to the zonal spectrum characteristic of the forest-steppe zone.</p><p> </p>

Split the Charge Difference in Two! a Rule of Thumb for Adding Proper Amounts of Ions in MD Simulations

2020 ◽  
Author(s):  
Matías R. Machado ◽  
Sergio Pantano
Keyword(s):  
Molecular Dynamics ◽  
Ionic Strength ◽  
Molecular Simulations ◽  
Md Simulations ◽  
Good Practices ◽  
Rule Of Thumb ◽  
Ionic Concentrations

<p> Despite the relevance of properly setting ionic concentrations in Molecular Dynamics (MD) simulations, methods or practical rules to set ionic strength are scarce and rarely documented. Based on a recently proposed thermodynamics method we provide an accurate rule of thumb to define the electrolytic content in simulation boxes. Extending the use of good practices in setting up MD systems is promptly needed to ensure reproducibility and consistency in molecular simulations.</p>

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulations

2019 ◽  
Author(s):  
Riccardo Spezia ◽  
Hichem Dammak
Keyword(s):  
Degrees Of Freedom ◽  
Molecular Simulations ◽  
Zero Point ◽  
Thermal Bath ◽  
Unimolecular Dissociation ◽  
Point Energy ◽  
Rotational Degrees Of Freedom ◽  
The Difference ◽  
Nuclear Effects

<div> <div> <div> <p>In the present work we have investigated the possibility of using the Quantum Thermal Bath (QTB) method in molecular simulations of unimolecular dissociation processes. Notably, QTB is aimed in introducing quantum nuclear effects with a com- putational time which is basically the same as in newtonian simulations. At this end we have considered the model fragmentation of CH4 for which an analytical function is present in the literature. Moreover, based on the same model a microcanonical algorithm which monitor zero-point energy of products, and eventually modifies tra- jectories, was recently proposed. We have thus compared classical and quantum rate constant with these different models. QTB seems to correctly reproduce some quantum features, in particular the difference between classical and quantum activation energies, making it a promising method to study unimolecular fragmentation of much complex systems with molecular simulations. The role of QTB thermostat on rotational degrees of freedom is also analyzed and discussed. </p> </div> </div> </div>

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