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Structure-based identification of bioactive compounds as trace amine-associated receptor 1 agonists for the therapeutic management of major depressive disorder
published 05 Aug 2025
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Consensus structure prediction of A. thaliana’s MCTP4 structure using prediction tools and coarse grained simulations of transmembrane domain dynamics
published 15 Jul 2025
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Coarse-grained molecular dynamics investigation on the interaction between κ- and β-casein aggregates and curcumin
published 10 Jul 2025
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Development and validation of mass reduction prediction model during torrefaction using biomass chemical composition analysis
published 23 May 2025
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Comparison of SPH and CEL methods for simulating the soil cutting process of a biomimetic digging shovel
published 22 May 2025
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Cooperation in the face of disaster
published 03 Apr 2025
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SMND-309 activates Nrf2 signaling to alleviate acetaminophen-induced hepatotoxicity and oxidative stress
published 31 Mar 2025
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Unveiling Cathepsin B inhibition with repurposed drugs for anticancer and anti-Alzheimer’s drug discovery
published 19 Dec 2024
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AlphaFold-SFA: Accelerated sampling of cryptic pocket opening, protein-ligand binding and allostery by AlphaFold, slow feature analysis and metadynamics
published 27 Aug 2024
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Identification of potent inhibitors of HDAC2 from herbal products for the treatment of colon cancer: Molecular docking, molecular dynamics simulation, MM/GBSA calculations, DFT studies, and pharmacokinetic analysis
published 22 Jul 2024
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Islands of cooperation emerge by stigmergic interactions in iterated spatial games
published 12 Jul 2024
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Conformations of a highly expressed Z19 α-zein studied with AlphaFold2 and MD simulations
published 08 May 2024
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MVMRmode: Introducing an R package for plurality valid estimators for multivariable Mendelian randomisation
published 07 May 2024
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