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A novel AIE-based mitochondria-targeting fluorescent probe for monitoring of the fluctuation of endogenous hypochlorous acid in ferroptosis models
Ferroptosis is a way of cell death mainly due to the imbalance between the production and degradation of lipid reactive oxygen species, which is...
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S288T mutation altering MmpL3 periplasmic domain channel and H-bond network: a novel dual drug resistance mechanism
ContextMycobacterial membrane proteins Large 3 (MmpL3) is responsible for the transport of mycobacterial acids out of cell membrane to form cell...
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Insights into the variations of kinetic and potential energies in a multi-bond reaction: the reaction electronic flux perspective
ContextThe debate over whether kinetic energy (KE) or potential energy (PE) are the fundamental energy components that contribute to forming covalent...
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Third-Order Elastic Constants of Germanium and Silicon using Adiabatic-Connection Fluctuation-Dissipation Theorem in Random Phase Approximation
Elastic properties are parameters that outline the mechanical behavior of an elastic material. According to the proportional connection between...
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Cellulose hydrogen bond detection using terahertz time-domain spectroscopy to indicate deterioration of oil–paper insulation
Nondestructive evaluation of aging state of oil–paper insulation is an important means to prevent aging failure. A characteristic model based on...
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Hydrogen Bond-Assembled Synthetic Molecular Motors and Machines
Nature uses molecular motors and machines in virtually every significant biological process but learning how to design and assemble simpler...
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Screening of Potential Inhibitors Targeting the Main Protease Structure of SARS-CoV-2 via Molecular Docking, and Approach with Molecular Dynamics, RMSD, RMSF, H-Bond, SASA and MMGBSA
Severe Acute Respiratory Syndrome caused by a coronavirus is a recent viral infection. There is no scientific evidence or clinical trials to indicate...
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Dual-dynamic-bond cross-linked injectable hydrogel of multifunction for intervertebral disc degeneration therapy
Develo** smart hydrogels with integrated and suitable properties to treat intervertebral disc degeneration (IVDD) by minimally invasive injection...
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Understanding the impact of correlation on bond length alternation in polyenes
This article analyzes the electronic factors governing bond length alternation (BLA) in linear polyenes. The impact of the various effects is...
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Sequential bond energy, binding energy, and structures of \({\mathrm{\bf Be}}^{+}\cdot {\left({\mathrm{\bf H}}_{2}\right)}_{1-3}\) complexes
The binding energy and structures of the Be cations with H 2 molecules are studied theoretically at the MP2/aug-cc-pVTZ method level. The structures...
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Theoretical investigations on CL-20/ANTA co-crystal explosive via molecular dynamics method
ContextThe study of CL-20 co-crystal has always been a focal point within the field of energetic material modification. In this study, we employed a...
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Impurity effects on phase change in Lennard-Jones atomic clusters
In this work, we would like to explore the possibility of studying phase change behaviour in pure Lennard-Jones clusters as well as the effect of...
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Discovery of novel S6K1 inhibitors by an ensemble-based virtual screening method and molecular dynamics simulation
Ribosomal protein S6 kinase beta-1 (S6K1) is considered a potential target for the treatment of various diseases, such as obesity, type II diabetes,...
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QM/MM Study of the Mechanism of the Noncanonical S-Cγ Bond Scission in S-Adenosylmethionine Catalyzed by the CmnDph2 Radical Enzyme
In nature, the radical SAM enzyme family plays a fascinating role in the radical chemistry, and the majority of them catalyze the cleavage of the...
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A Comparative Study to understand the potential of DES [ChCl-PD] towards HCN binding
Hydrogen cyanide (HCN) gas, a major industrial pollution, is generated as a result of burning fossil fuels and indirectly contributes to...
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Development of PET-AC Composite: Effect of Preparation Method on the Mechanical and Water Absorption Behaviours
Polyethylene terephthalate (PET) consumption, in particular, is one of the most commonly available plastic wastes and has the fastest growth rate in...
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Ab initio modeling of human IRS1 protein to find novel target to dock with drug MH to mitigate T2DM diabetes by insulin signaling
IRS1 is a cytoplasmic adaptor protein that helps in cellular growth, glucose metabolism, proliferation, and differentiation. Highly disordered...
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A physical organic strategy to predict and interpret stabilities of chemical bonds in energetic compounds for the discovery of thermal-resistant properties
ContextThe in-depth understanding about the stability of chemical bonds in energetic compounds plays a central role for molecular design and...
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Luminescence as a Method for Studying the Mechanisms of Photochemical Reactions
AbstractIn this review, a brief digression into the current state of the theory of luminescence is made and, using the example of my own works,...
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Hybrid random batch idea and nonlinear conjugate gradient method for accelerating charged polymer dynamics simulation
AbstractIn this paper, we present a novel energy minimization approach (called R-NCG) that combines a random batch idea with a nonlinear conjugate...
