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macrolideefflux protein molecular dynamics simulation mds  (Molecular Dynamics Inc)

 
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    Molecular Dynamics Inc macrolideefflux protein molecular dynamics simulation mds
    Macrolideefflux Protein Molecular Dynamics Simulation Mds, supplied by Molecular Dynamics Inc, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/product/dynamics+simulation+(mds)/dynamics+mds+molecular+simulation/pm42298186-110-9-11
    Average 86 stars, based on 1 article reviews
    macrolideefflux protein molecular dynamics simulation mds - by Bioz Stars, 2026-09
    86/100 stars

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    Article Title: Scutellarin inhibits pyroptosis via selective autophagy degradation of p30/GSDMD and suppression of ASC oligomerization.
    Article Snippet: Molecular dynamics simulation (MDS) outcomes reveal post-stabilization binding energies of − 19.25 kcal/mol for GSDMD and − 31.76 kcal/mol for p30, highlighting SCU’s stronger affinity for p30.

    Article Title: The protective effects of geraniin against initial and intermediate carbonyl-induced glycoxidation stress in bovine serum albumin models.
    Article Snippet: This study elucidates the multi-target anti-glycoxidation mechanisms of geraniin (G), a hydrolysable tannin, using bovine serum albumin (BSA) models incubated with glucose (BSA-G), glyoxal (BSA-GO), and methylglyoxal (BSA-MGO).. Through comprehensive analysis employing multispectral analysis, molecular docking, and confocal microscopy, G demonstrated significant inhibitory capacity against advanced glycoxidation end-product (AGEs) formation across three stages.. In the early stage, G competitively binds to specific lysine (Lys127–434) and arginine residues (Arg185–456) in BSA-subdomains, effectively reducing glucose-BSA covalent binding by 63 % (at 90 μM G; p < 0.05) and preserving 85 % of free lysine residues through steric hindrance mechanisms.

    Article Title: Structural insights into KSHV-GPCR constitutive activation and CXCL1 chemokine recognition
    Article Snippet: Molecular Dynamics simulation (MDs) of CXCL1-bound and ligand-free constitutively active KSHV-GPCR-Gi complexes.

    Article Title: N-(4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl)isonicotinamide as corrosion mitigator for mild steel in 1 M HCl: A multifaceted study integrating synthesis, characterization, and molecular modelling
    Article Snippet: Newly synthesized, cost-effective corrosion inhibitor, N-(4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl)isonicotinamide (BIA) was evaluated for mild steel/1M HCl interface.. BIA showed a maximum inhibition efficiency of 90.40 % at 100 ppm and 303 ± 1 K, with efficiency increasing with concentration but decreasing with temperature.. Inhibitor’s adsorption followed Langmuir isotherm via physicochemical interactions.

    Article Title: Bioinspired photothermal zwitterionic fibrous membrane for high-efficiency solar desalination and electricity generation.
    Article Snippet: Molecular dynamics simulation (MDS) was utilized to explore themechanismbehind the performance enhancement with PIL addition.

    Binding Assay:

    Article Title: Comprehensive characterisation of bioactive compounds in Boletus edulis as functional foods to improve muscle atrophy; through whole plant targeted metabolomics, network pharmacology, in vivo and in vitro experiments, molecular docking and molecular dynamics analysis.
    Article Snippet: .. Molecular dynamics simulation (MDS) facilitates natural ligand-receptor binding by placing the ligand (Sesamin) and receptor (GAPDH, TP53 and AKT1) in a simulated system. ..

    Article Title: Identification of Novel Compounds That Bind to the HGF β-Chain In Silico, Verification by Molecular Mechanics and Quantum Mechanics, and Validation of Their HGF Inhibitory Activity In Vitro.
    Article Snippet: .. Compound 6/7 Molecular dynamics simulation (MDS) was performed to analyze the time-dependent dynamic changes of the Compound 6/7–HGF β-chain complex structure and to evaluate their binding stability. ..

    Immunopeptidomics:

    Article Title: Development of a candidate mRNA vaccine based on Multi-Peptide targeting VP4 of rotavirus A: an immunoinformatics and molecular dynamics approach.
    Article Snippet: .. Molecular dynamics simulation (MDS) confirmed the structural stability of the TLR3-vaccine complex, and MHC-peptide in 200ns and STQFTDFVSLNSLRF peptide have shown good interaction with MHC molecule. ..



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