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Molecular Modeling Connect

ISSN: 3006-9084
Volumes

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Articles

 
Research Article

Available Online: 24 Apr 2025

Effect of Acyl Chain Variation and Cholesterol on Structural and Dynamic Properties of Lipid Bilayer Probed by Simulation

Volume 1

Journal: Molecular Modeling Connect
Research Article

Available Online: 22 Apr 2025

Exploring Artesunate and Dihydroartemisinin for Mechanism on MMP-3 and MMP-13 via Molecular Docking and Molecular Dynamics

Volume 1

The application of natural products has drawn increasing attention in recent times. Artesunate (ART) and Dihydroartemisinin (DHA), being natural products with anti-inflammatory and cartilage protective capabilities, have shown potential in osteoarthritis (OA) treatment. OA is a highly prevalent degenerative joint disease globally, leading to a diminished quality of life and being a cause of disability. Matrix metalloproteinase 3 (MMP-3) and MMP-13 play crucial roles in OA progression. Although ART and..

Journal: Molecular Modeling Connect
Research Article

Published: 04 Apr 2025

Smart Gas Sensing by (Al/C/Si)-Doped Boron Nitride Nanomaterial Towards Grabbing Nitric Oxide: A Novel Applied Technique for Air Pollution Reduction by DFT Analysis

Volume 1

The electronic, magnetic, and thermodynamic properties of adsorption of toxic gases, including Nitric oxide (NO) by using Y (Y = Al, C, Si)-doped boron nitride nanocage (BN) have been investigated using density functional theory (DFT). The results denote that NO→Y–BN are stable compounds, with the most stable adsorption site being the center of the cage ring. Furthermore, the reported results of nuclear magnetic resonance (NMR) spectroscopy have exhibited the strength..

Journal: Molecular Modeling Connect
Research Article

Published: 20 Mar 2025

Food and Medicine Homology Substance in Cancer Treatment: Mechanism of Astragalus against Pancreatic Cancer

Volume 1

This work explores the mechanism of food and medicine homology substance—astragalus—against pancreatic cancer (PC). PC is a notably lethal solid tumor, often presenting with a poor clinical prognosis and typically diagnosed at an advanced stage. Food and medicine homology herbs possess dual attributes as both functional foods and therapeutic agents, which showed promise as a treatment strategy demonstrating substantial inhibitory effects with reduced side effects and toxicity about PC. Astragalus..

Journal: Molecular Modeling Connect
Research Article

Published: 20 Mar 2025

Unusual Arrangement of Catalytic Loops of the Alcohol Dehydrogenase Enzyme During the Adsorption Process on a Graphitic Carbon Surface

Volume 1

Molecular dynamics simulations (MDs) were conducted to investigate the alcohol dehydrogenase (ADH) enzyme and its cofactor, nicotinamide adenine dinucleotide (NAD), solvated in an aqueous system on a graphite-carbon surface. The study focuses on key structural aspects of ADH, particularly its conformational changes, including the rotation of the catalytic domain, the coenzyme binding domain, and the rearrangement of the active center required for catalytic activation. MDs were performed for 100 ns..

Journal: Molecular Modeling Connect
Research Article

Published: 26 Dec 2024

Study of the 3-(3,3-Dimethylbutanoyl)-4-hydroxy-6-neopentyl-2H-pyran-2-one by IR, Raman spectroscopy, and DFT

Volume 1

Journal: Molecular Modeling Connect
Research Article

Published: 26 Sep 2024

In Silico Investigation of the Constituents of Aroeira Honey (Astronium urundeuva) and the Binding Affinity with Important Proteins of M. leprae and M. tuberculosis

Volume 1

Journal: Molecular Modeling Connect
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