ChemInform Abstract: Toward an Accurate Self-Interaction Binding Energy of Magic Cluster TiAu4

ChemInform ◽  
2008 ◽  
Vol 39 (20) ◽  
Author(s):  
Young-Kyu Han ◽  
Jong Chan Kim ◽  
Jaehoon Jung ◽  
Ungsik Yu
Keyword(s):  
Binding Energy ◽  
Magic Cluster

Controlled modulation of the binding energy of impurity states in a quantum-well system

1996 ◽  
Vol 166 (4) ◽  
pp. 447-448 ◽  
Author(s):  
Vladimir I. Belyavskii ◽  
Yurii V. Kopaev ◽  
N.V. Kornyakov
Keyword(s):  
Binding Energy ◽  
Quantum Well ◽  
Impurity States

Excitonic quasimolecules containing of two quantum dots

2016 ◽  
pp. 4024-4028 ◽  
Author(s):  
Sergey I. Pokutnyi ◽  
Wlodzimierz Salejda
Keyword(s):  
Quantum Dots ◽  
Binding Energy ◽  
Exchange Interaction ◽  
Coulomb Interaction ◽  
Silicate Glass ◽  
Glass Matrix ◽  
Silicate Glass Matrix

The possibility of occurrence of the excitonic  quasimolecule formed of spatially separated electrons and holes in a nanosystem that consists  of  CuO quantum dots synthesized in a silicate glass matrix. It is shown that the major contribution to the excitonic quasimolecule binding energy is made by the energy of the exchange interaction of electrons with holes and this contribution is much more substantial than the contribution of the energy of Coulomb interaction between the electrons and holes.

Destabilizing the Structural Integrity of SARS-CoV2 Receptor Proteins by Curcumin Along with Hydroxychloroquine: An Insilco Approach for a Combination Therapy

2020 ◽  
Author(s):  
Akhileshwar Srivastava ◽  
Divya Singh
Keyword(s):  
Binding Energy ◽  
Combination Therapy ◽  
Receptor Binding ◽  
Structural Integrity ◽  
Binding Domain ◽  
Receptor Binding Domain ◽  
Receptor Proteins ◽  
Main Protease ◽  
The Stability ◽  
Therapeutic Activities

Presently, an emerging disease (COVID-19) has been spreading across the world due to coronavirus (SARS-CoV2). For treatment of SARS-CoV2 infection, currently hydroxychloroquine has been suggested by researchers, but it has not been found enough effective against this virus. The present study based on in silico approaches was designed to enhance the therapeutic activities of hydroxychloroquine by using curcumin as an adjunct drug against SARS-CoV2 receptor proteins: main-protease and S1 receptor binding domain (RBD). The webserver (ANCHOR) showed the higher protein stability for both receptors with disordered score (<0.5). The molecular docking analysis revealed that the binding energy (-24.58 kcal/mol) of hydroxychloroquine was higher than curcumin (-20.47 kcal/mol) for receptor main-protease, whereas binding energy of curcumin (<a>-38.84</a> kcal/mol) had greater than hydroxychloroquine<a> (-35.87</a> kcal/mol) in case of S1 receptor binding domain. Therefore, this study suggested that the curcumin could be used as combination therapy along with hydroxychloroquine for disrupting the stability of SARS-CoV2 receptor proteins

SIZE-DEPENDENT EFFECTS IN ATOMIC CLUSTERS

2020 ◽  
Author(s):  
A. S. Sharipov ◽  
◽  
B. I. Loukhovitski ◽  
Keyword(s):  
Binding Energy ◽  
Physical Properties ◽  
Size Dependence ◽  
Atomic Clusters ◽  
Energy Collision ◽  
Size Dependent

The size-dependence of different physical properties of atomic clusters (by the example of binding energy, collision diameter, and static isotropic polarizability) is discussed.

Lead Molecule Prediction and Characterization for Designing MERS-CoV 3C-like Protease Inhibitors: An In silico Approach

2018 ◽  
Vol 15 (1) ◽  
pp. 82-88 ◽  
Author(s):  
Md. Mostafijur Rahman ◽  
Md. Bayejid Hosen ◽  
M. Zakir Hossain Howlader ◽  
Yearul Kabir
Keyword(s):  
Binding Energy ◽  
Middle East ◽  
Virtual Screening ◽  
In Silico ◽  
Screening Method ◽  
Middle East Respiratory Syndrome ◽  
Cytochrome P450 Enzymes ◽  
Drug Molecules ◽  
Essential Enzyme ◽  
Reduced Toxicity

Background: 3C-like protease also called the main protease is an essential enzyme for the completion of the life cycle of Middle East Respiratory Syndrome Coronavirus. In our study we predicted compounds which are capable of inhibiting 3C-like protease, and thus inhibit the lifecycle of Middle East Respiratory Syndrome Coronavirus using in silico methods. </P><P> Methods: Lead like compounds and drug molecules which are capable of inhibiting 3C-like protease was identified by structure-based virtual screening and ligand-based virtual screening method. Further, the compounds were validated through absorption, distribution, metabolism and excretion filtering. Results: Based on binding energy, ADME properties, and toxicology analysis, we finally selected 3 compounds from structure-based virtual screening (ZINC ID: 75121653, 41131653, and 67266079) having binding energy -7.12, -7.1 and -7.08 Kcal/mol, respectively and 5 compounds from ligandbased virtual screening (ZINC ID: 05576502, 47654332, 04829153, 86434515 and 25626324) having binding energy -49.8, -54.9, -65.6, -61.1 and -66.7 Kcal/mol respectively. All these compounds have good ADME profile and reduced toxicity. Among eight compounds, one is soluble in water and remaining 7 compounds are highly soluble in water. All compounds have bioavailability 0.55 on the scale of 0 to 1. Among the 5 compounds from structure-based virtual screening, 2 compounds showed leadlikeness. All the compounds showed no inhibition of cytochrome P450 enzymes, no blood-brain barrier permeability and no toxic structure in medicinal chemistry profile. All the compounds are not a substrate of P-glycoprotein. Our predicted compounds may be capable of inhibiting 3C-like protease but need some further validation in wet lab.

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