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

Molecular Modeling Connect is a dynamic, peer-reviewed, open-access journal dedicated to advancing the frontiers of molecular modeling and simulation. Published biannually in both print and online formats, the journal provides a platform for cutting-edge research in a wide range of topics related to molecular modeling and simulation.
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Available Online: 24 Apr 2025
Volume 1
Available Online: 22 Apr 2025
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..
Available Online: 14 Mar 2025
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..
Published: 20 Mar 2025
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..