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In Vivo Analysis of a Biomolecular Condensate in the Nervous System of C. elegans
Liquid–liquid phase separation (LLPS) has emerged as a common biophysical event that facilitates the formation of non-membrane-bound cellular...
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Cluster energy prediction based on multiple strategy fusion whale optimization algorithm and light gradient boosting machine
BackgroundClusters, a novel hierarchical material structure that emerges from atoms or molecules, possess unique reactivity and catalytic properties,...
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The in silico identification of novel broad-spectrum antidotes for poisoning by organophosphate anticholinesterases
Owing to their potential to cause serious adverse health effects, significant efforts have been made to develop antidotes for organophosphate (OP)...
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Synthetic Strategies of Molecular Sequences Linked with Dynamic Bonds
Construction of a molecular sequence linked with dynamic bonds is easier than that linked with static bonds if the targeted sequences are...
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Persistence and stability of a class of kinetic compartmental models
In this paper we show that the dynamics of a class of kinetic compartmental models with bounded capacities, monotone reaction rates and a strongly...
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Molecular Descriptors in QSPR/QSAR Modeling
Molecular descriptorsMolecular descriptors are mathematical representation of a molecule obtained by a well-specified algorithm applied to a defined...
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Molecular optimization by capturing chemist’s intuition using deep neural networks
A main challenge in drug discovery is finding molecules with a desirable balance of multiple properties. Here, we focus on the task of molecular...
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Rod tetrahedral structures based on polytope 240
Various Hopf fibrations of polytope 240 are obtained. Six rod structures consisting of tetrahedral atoms are derived by rolling a polytope 240 along...
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Generative and reinforcement learning approaches for the automated de novo design of bioactive compounds
Deep generative neural networks have been used increasingly in computational chemistry for de novo design of molecules with desired properties. Many...
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Carbon Nanomaterials for Electrochemical Detection of SARS-CoV-2 Infections
According to IUPAC, a biosensor is an analytical device that contains a biological or biomimetic element coupled with a physicochemical transducer...
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The effect of the electronic structure method and basis set on the accuracy of the electric multipoles computed with the distributed multipole analysis (DMA)
ContextAn accurate description of the molecular charge density is crucial for investigating intra- and inter-molecular properties. Among the...
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Multiscale Molecular Dynamics Simulations of Ice-Binding Proteins
Ice-binding proteins (IBPs) are a diverse class of proteins that are essential for the survival of organisms in cold conditions. IBPs are diverse in...
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Strategic framework for harnessing luminescent metal nanocluster assemblies in biosensing applications
The distinctive physicochemical attributes of ultra-small metal nanoclusters (MNCs) resembling those of molecules make them versatile constituents...
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Measuring the Size and Spontaneous Fluctuations of Amyloid Aggregates with Fluorescence Correlation Spectroscopy
Bacterial amyloids decorate the cell surface of many bacteria by forming functional amyloid fibers. These amyloids have structural and biochemical...
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Investigation of the hydrogen bonded host‧‧‧guest and guest‧‧‧guest interactions present in complexes of a polyaromatic wheel-and-axle host compound with dioxane, morpholine, piperidine and pyridine
1,4-Bis(diphenylhydroxymethyl)benzene ( H ), a host compound possessing wheel-and-axle geometry, was found to possess host ability for dioxane (DIO),...
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G0W0 based on time-dependent auxiliary density perturbation theory
G 0 W 0 equations are represented on the space generated by auxiliary functions used for the variational fitting of Coulomb potentials in density...
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Beyond single cells: microfluidics empowering multiomics analysis
Single-cell multiomics technologies empower simultaneous measurement of multiple types of molecules within individual cells, providing a more...
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Synthesis of 3d Metallic Single-Molecule Magnets
The phenomenon of single-molecule magnetism was established in the early 1990s with the cluster [Mn 12...
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Cooperative Supramolecular Polymerization of Propeller-Shaped Triphenylamine Cyanostilbenes for Explosive Detection
Self-assembly of π -conjugated compounds into supramolecular polymers has received considerable attention because of their intrinsic scientific...