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Molecular Mechanism of Action of GPR91 Agonists and Antagonists: Insights from Molecular Dynamics Simulation
G protein-coupled receptor 91 (GPR91) has garnered widespread attention as a prospective therapeutic target for metabolic diseases. However, no...
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Proposed molecular mechanism of non-competitive inhibition using molecular dynamics simulations between α-glucosidase enzyme and mangostin compound as antidiabetic
ContextFurther understanding of the molecular mechanisms is necessary since it is important for designing new drugs. This study aimed to understand...
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Molecular mechanism of GPCR spatial organization at the plasma membrane
G-protein-coupled receptors (GPCRs) mediate many critical physiological processes. Their spatial organization in plasma membrane (PM) domains is...
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Unraveling the mechanism of tip-enhanced molecular energy transfer
Electronic Energy Transfer (EET) between chromophores is fundamental in many natural light-harvesting complexes, serving as a critical step for solar...
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Molecular docking and molecular dynamics simulation decoding molecular mechanism of EDCs binding to hERRγ
ContextHuman estrogen-related receptor γ (hERRγ) is a key protein involved in various endocrines and metabolic signaling. Numerous environmental...
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Study of the antidiabetic mechanism of berberine compound on FOXO1 transcription factor through molecular docking and molecular dynamics simulations
ContextDiabetes mellitus (DM) is a metabolic disorder disease that causes hyperglycemia conditions and associated with various chronic complications...
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Exploring the binding mechanism of a small molecular Hsp70-Bim PPI inhibitor through molecular dynamic simulation
ContextThe interface of Hsp70-Bim protein–protein interaction (PPI) has been identified as a specific target for Chronic Myeloid Leukemia (CML)...
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Molecular imaging: design mechanism and bioapplications
Molecular imaging is a non-invasive method to image and analyze the concentration and activity of functional biomolecules in cells or in vivo at...
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Mechanism of Erzhiwan in treating osteoporosis based on molecular docking technology and molecular dynamics simulation
This experiment was a network pharmacology research based on the theoretical system of traditional Chinese medicine. TCMSP database, PubChem...
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Molecular insights of nanozymes from design to catalytic mechanism
Emerging as cost-effective potential alternatives to natural enzymes, nanozymes have attracted increasing interest in broad fields. To exploit the...
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Molecular dynamics-based study of the modification mechanism of asphalt by graphene oxide
ContextGraphene oxide(GO) has been widely used in asphalt modification due to its excellent properties. To reveal the interaction effect between GO...
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Thermal decomposition mechanism of HMX/HTPB hybrid explosives studied by reactive molecular dynamics
ContextThe thermal decomposition process of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine/hydroxyl-terminated polybutadiene (HMX/HTPB) hybrid...
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A molecular electron density theory study on the [3 + 2] cycloaddition reaction of a 2,4-dienone and a nitrone: regioselectivity, diastereoselectivity, energetic aspects, and molecular mechanism
[3 + 2] Cycloaddition reaction of N -methyltrifluoromethylmethylene nitrone ( MFN ) and 2 E ,4 E -5-(benzo[1,3]dioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-...
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Molecular mechanism of selective adsorption and separation of n-butane/i-butane on MFI zeolite
MFI zeolite is one of the most attractive molecular sieve materials for selective adsorption and separation of C4 hydrocarbon isomers. Grand...
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Molecular dynamics simulations reveal the inhibition mechanism of Cdc42 by RhoGDI1
Cell division control protein 42 homolog (Cdc42), which controls a variety of cellular functions including rearrangements of the cell cytoskeleton,...
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Molecular Mechanism Investigations of SsoPTP: Dual General Acids and Pathways
AbstractProtein-tyrosine phosphatases (PTPs) catalyze the dephosphorylation process of the tyrosine. The archaeal PTP, sulfolobus solfataricus PTP...
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Mechanism of ethanol/water reverse separation through a functional graphene membrane: a molecular simulation investigation
Reverse-selective membranes have attracted considerable interest for bioethanol production. However, to date, the reverse-separation performance of...
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Decoding the deactivation mechanism of R192W mutation of ZAP-70 using molecular dynamics simulations and binding free energy calculations
ContextZAP-70 (zeta-chain-associated protein of 70 kDa), serving as a critical regulator for T cell antigen receptor signaling, represents an...
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Studying the Mechanism of the Electrocatalyic Reaction for Producing Molecular Hydrogen Using the N-Methyl-2,4,6-triphenylpyridinyl Cation According to DFT
AbstractDFT is used to study thermodynamic aspects of the mechanism of the electrocatalytic formation of molecular hydrogen using...
