Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a +sense single-strand RNA virus.... more Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a +sense single-strand RNA virus. The virus has four major surface proteins: spike (S), envelope (E), membrane (M), and nucleocapsid (N), respectively. The constitutive proteins present a high grade of symmetry. Identifying a binding site is difficult. The virion is approximately 50–200 nm in diameter. Angiotensin-converting enzyme 2 (ACE2) acts as the cell receptor for the virus. SARS-CoV-2 has an increased affinity to human ACE2 compared with the original SAR strain. Topological space, and its symmetry, is a critical component in molecular interactions. By exploring this space, a suitable ligand space can be characterized accordingly. A spike protein (S) computational model in a complex with ACE 2 was generated using silica methods. Topological spaces were probed using high computational throughput screening techniques to identify and characterize the topological space of both SARS and SARS-CoV-2 spike protein and its...
The chemical hardness concept and its realization within the conceptual density functional theory... more The chemical hardness concept and its realization within the conceptual density functional theory is approached with innovative perspectives, such as the electronegativity and hardness equalization of atoms in molecules connected with the softness kernel, in order to examine the structure–reactivity equalization ansatz between the electronic sharing index and the charge transfer either in the additive or geometrical mean picture of bonding. On the other hand, the maximum hardness principle presents a relation with the chemical stability of the hardness concept. In light of the inverse relation between hardness and polarizability, the minimum polarizability principle has been proposed. Additionally, this review includes important applications of the chemical hardness concept to solid-state chemistry. The mentioned applications support the validity of the electronic structure principles regarding chemical hardness and polarizability in solid-state chemistry.
Background: This study is one of the dynamics molecular docking that presents the interactions be... more Background: This study is one of the dynamics molecular docking that presents the interactions between a molecular model of the mixture of humic acid structure and 18 aristolochic acids structures, from PubChem database in a water box that simulates the environment reactions. Objective: The major objective was to identify what happens in this procedure(LD/MM+) with the coupled species. Method: LD/MM+ SIMULATION ( Langevin dynamics simulation) Results: The R-Squared statistic indicates that the model as fitted by MLR , explains 90.9437% of the variability in Volume. Conclusion: The interactions of these acids, the types of forces, and the way that these molecules can get closer to each other, in terms of total energy density, while identifying the specificities vis-à-vis of wateraromaticity or water-reactivity behaviors.
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a +sense single-strand RNA virus.... more Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a +sense single-strand RNA virus. The virus has four major surface proteins: spike (S), envelope (E), membrane (M), and nucleocapsid (N), respectively. The constitutive proteins present a high grade of symmetry. Identifying a binding site is difficult. The virion is approximately 50–200 nm in diameter. Angiotensin-converting enzyme 2 (ACE2) acts as the cell receptor for the virus. SARS-CoV-2 has an increased affinity to human ACE2 compared with the original SAR strain. Topological space, and its symmetry, is a critical component in molecular interactions. By exploring this space, a suitable ligand space can be characterized accordingly. A spike protein (S) computational model in a complex with ACE 2 was generated using silica methods. Topological spaces were probed using high computational throughput screening techniques to identify and characterize the topological space of both SARS and SARS-CoV-2 spike protein and its...
The chemical hardness concept and its realization within the conceptual density functional theory... more The chemical hardness concept and its realization within the conceptual density functional theory is approached with innovative perspectives, such as the electronegativity and hardness equalization of atoms in molecules connected with the softness kernel, in order to examine the structure–reactivity equalization ansatz between the electronic sharing index and the charge transfer either in the additive or geometrical mean picture of bonding. On the other hand, the maximum hardness principle presents a relation with the chemical stability of the hardness concept. In light of the inverse relation between hardness and polarizability, the minimum polarizability principle has been proposed. Additionally, this review includes important applications of the chemical hardness concept to solid-state chemistry. The mentioned applications support the validity of the electronic structure principles regarding chemical hardness and polarizability in solid-state chemistry.
Background: This study is one of the dynamics molecular docking that presents the interactions be... more Background: This study is one of the dynamics molecular docking that presents the interactions between a molecular model of the mixture of humic acid structure and 18 aristolochic acids structures, from PubChem database in a water box that simulates the environment reactions. Objective: The major objective was to identify what happens in this procedure(LD/MM+) with the coupled species. Method: LD/MM+ SIMULATION ( Langevin dynamics simulation) Results: The R-Squared statistic indicates that the model as fitted by MLR , explains 90.9437% of the variability in Volume. Conclusion: The interactions of these acids, the types of forces, and the way that these molecules can get closer to each other, in terms of total energy density, while identifying the specificities vis-à-vis of wateraromaticity or water-reactivity behaviors.
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