Mobility and Solvation Structure of Hydroxyl Radical in a Water Nanodroplet: A Born-Oppenheimer Molecular Dynamics Study

2021 ◽  
Author(s):  
Mohammad Hadizadeh ◽  
Lewen Yang ◽  
Guoyong Fang ◽  
Zongyang Qiu ◽  
Zhenyu Li
Keyword(s):  
Molecular Dynamics ◽  
Hydroxyl Radical ◽  
Atmospheric Chemistry ◽  
Crucial Role ◽  
Biological Processes ◽  
Density Func Tional Theory ◽  
Condi Tions ◽  
Solvation Structure

Hydroxyl radical (OH*) plays a crucial role in atmospheric chemistry and biological processes. In this study, density func-tional theory (DFT)-based Born-Oppenheimer molecular dynamics (BOMD) simulations are performed under ambient condi-tions...

Solvation Structure of Hydroxyl Radical by Car−Parrinello Molecular Dynamics

2005 ◽  
Vol 109 (2) ◽  
pp. 378-386 ◽  
Author(s):  
Julia M. Khalack ◽  
Alexander P. Lyubartsev
Keyword(s):  
Molecular Dynamics ◽  
Hydroxyl Radical ◽  
Solvation Structure

scholarly journals Enantioselective Catalytic C-H Amidations: An Highlight

Catalysts ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 471
Author(s):  
Eleonora Tosi ◽  
Renata Marcia de Figueiredo ◽  
Jean-Marc Campagne
Keyword(s):  
Biological Activity ◽  
Chemical Synthesis ◽  
Crucial Role ◽  
Medicinal Chemistry ◽  
Life Sciences ◽  
Biological Processes ◽  
Chiral Molecules ◽  
Material Sciences ◽  
Innovative Approaches

The crucial role played by compounds bearing amide functions, not only in biological processes but also in several fields of chemistry, life polymers and material sciences, has brought about many significant discoveries and innovative approaches for their chemical synthesis. Indeed, a plethora of strategies has been developed to reach such moieties. Amides within chiral molecules are often associated with biological activity especially in life sciences and medicinal chemistry. In most of these cases, their synthesis requires extensive rethinking methodologies. In the very last years (2019–2020), enantioselective C-H functionalization has appeared as a straightforward alternative to reach chiral amides. Therein, an overview on these transformations within this timeframe is going to be given.

Dynamical Analysis of bantam-Regulated Drosophila Circadian Rhythm Model

2014 ◽  
Vol 24 (12) ◽  
pp. 1450161 ◽  
Author(s):  
Ying Li ◽  
Zengrong Liu
Keyword(s):  
Circadian Rhythm ◽  
Crucial Role ◽  
Target Genes ◽  
Classical Model ◽  
Dynamical Analysis ◽  
Biological Processes ◽  
Biological Mechanisms ◽  
Environmental Perturbations ◽  
Dynamical Behaviors ◽  
Important Regulator

MicroRNAs (miRNAs) interact with 3′untranslated region (UTR) elements of target genes to regulate mRNA stability or translation, and play a crucial role in regulating many different biological processes. bantam, a conserved miRNA, is involved in several functions, such as regulating Drosophila growth and circadian rhythm. Recently, it has been discovered that bantam plays a crucial role in the core circadian pacemaker. In this paper, based on experimental observations, a detailed dynamical model of bantam-regulated circadian clock system is developed to show the post-transcriptional behaviors in the modulation of Drosophila circadian rhythm, in which the regulation of bantam is incorporated into a classical model. The dynamical behaviors of the model are consistent with the experimental observations, which shows that bantam is an important regulator of Drosophila circadian rhythm. The sensitivity analysis of parameters demonstrates that with the regulation of bantam the system is more sensitive to perturbations, indicating that bantam regulation makes it easier for the organism to modulate its period against the environmental perturbations. The effectiveness in rescuing locomotor activity rhythms of mutated flies shows that bantam is necessary for strong and sustained rhythms. In addition, the biological mechanisms of bantam regulation are analyzed, which may help us more clearly understand Drosophila circadian rhythm regulated by other miRNAs.

scholarly journals Theoretical Insights into the Electron Capture Behavior of H2SO4···N2O Complex: A DFT and Molecular Dynamics Study

Molecules ◽  
2018 ◽  
Vol 23 (9) ◽  
pp. 2349 ◽  
Author(s):  
Wei-Hua Wang ◽  
Wen-Ling Feng ◽  
Wen-Liang Wang ◽  
Ping Li
Keyword(s):  
Molecular Dynamics ◽  
Electron Capture ◽  
Atmospheric Chemistry ◽  
Density Functional ◽  
Molecular Complexes ◽  
Dft Method ◽  
Dynamics Simulation ◽  
Oh Radical ◽  
Before And After ◽  
Reduced Density

Both sulfuric acid (H2SO4) and nitrous oxide (N2O) play a central role in the atmospheric chemistry in regulating the global environment and climate changes. In this study, the interaction behavior between H2SO4 and N2O before and after electron capture has been explored using the density functional theory (DFT) method as well as molecular dynamics simulation. The intermolecular interactions have been characterized by atoms in molecules (AIM), natural bond orbital (NBO), and reduced density gradient (RDG) analyses, respectively. It was found that H2SO4 and N2O can form two transient molecular complexes via intermolecular H-bonds within a certain timescale. However, two molecular complexes can be transformed into OH radical, N2, and HSO4− species upon electron capture, providing an alternative formation source of OH radical in the atmosphere. Expectedly, the present findings not only can provide new insights into the transformation behavior of H2SO4 and N2O, but also can enable us to better understand the potential role of the free electron in driving the proceeding of the relevant reactions in the atmosphere.

scholarly journals Advancements in mass spectrometry-based glycoproteomics and glycomics

2016 ◽  
Vol 3 (3) ◽  
pp. 345-364 ◽  
Author(s):  
Haojie Lu ◽  
Ying Zhang ◽  
Pengyuan Yang
Keyword(s):  
Mass Spectrometry ◽  
Life Cycle ◽  
Disease Progression ◽  
Crucial Role ◽  
Cell Development ◽  
Biological Processes ◽  
Development Life Cycle ◽  
Recent Developments ◽  
Made In ◽  
Research Studies

Abstract Protein N-glycosylation plays a crucial role in a considerable number of important biological processes. Research studies on glycoproteomes and glycomes have already characterized many glycoproteins and glycans associated with cell development, life cycle, and disease progression. Mass spectrometry (MS) is the most powerful tool for identifying biomolecules including glycoproteins and glycans, however, utilizing MS-based approaches to identify glycoproteomes and glycomes is challenging due to the technical difficulties associated with glycosylation analysis. In this review, we summarize the most recent developments in MS-based glycoproteomics and glycomics, including a discussion on the development of analytical methodologies and strategies used to explore the glycoproteome and glycome, as well as noteworthy biological discoveries made in glycoproteome and glycome research. This review places special emphasis on China, where scientists have made sizeable contributions to the literature, as advancements in glycoproteomics and glycomincs are occurring quite rapidly.

scholarly journals Role of hemibonding in the structure and ultraviolet spectroscopy of the aqueous hydroxyl radical

2020 ◽  
Vol 22 (47) ◽  
pp. 27829-27844
Author(s):  
Bhaskar Rana ◽  
John M. Herbert
Keyword(s):  
Density Functional Theory ◽  
Hydroxyl Radical ◽  
Density Functional ◽  
Ultraviolet Spectroscopy ◽  
Functional Theory ◽  
Solvation Structure

The presence of a two-center, three-electron hemibond in the solvation structure of the aqueous hydroxl radical has long been debated, as its appearance can be sensitive to self-interaction error in density functional theory.

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