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Articles (3)

Research Article

Published: 07 May 2025

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

Volume 2

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 is a major cause of disability. Matrix metalloproteinase 3 (MMP-3) and MMP-13 play crucial roles in OA progression. Although ART..

Journal: Molecular Modeling Connect
Research Article

Published: 30 Jun 2025

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

Volume 1

Lipid ordering plays a crucial role in maintaining the mechanical strength of the lipid bilayer, which is influential in controlling biological functions. This is associated with the well-known phenomena of “phase state behavior” of the bilayer. The significant factors that influence phase state behavior are stimuli such as cholesterol, physiological conditions like temperature and pH, and the structure of the lipid molecule itself, which can differ either in the head..

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 2

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
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