Molecular Modeling Connect
10 articles
December 29, 2025
Preface
Vol. 2
With the completion of Volume 2, Molecular Modeling Connect proudly marks its second year of contributions to the scientific community, representing another significant step forward in its mission to serve as a dynamic f...
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October 30, 2025
Unraveling Conformational Thermodynamics of Ligand Binding to Fluoride Riboswitch Aptamer: Implications for Therapeutic Design
Vol. 2
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July 25, 2025
Structural and Molecular Changes of Isonicotinylhydrazine Anti-Tubercular Drug in Alcohol Environment: An Intuition from Theory
Vol. 2
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July 7, 2025
The Predictive Revolution: Rethinking Science Through Molecular Modeling
Vol. 2
1 citation
June 30, 2025
Effect of Acyl Chain Variation and Cholesterol on Structural and Dynamic Properties of Lipid Bilayer Probed by Simulation
Vol. 2
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...
2 citations
June 27, 2025
The Impact of Toxic Effector Molecule TagX on the Amino Acid Conformation of the Hcp1 Monohexameric Ring in Acinetobacter baumannii Type VI Secretion System Utilizing Bioinformatics Tools and an AI System
Vol. 2
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May 7, 2025
Exploring Artesunate and Dihydroartemisinin for Mechanism on MMP-3 and MMP-13 via Molecular Docking and Molecular Dynamics
Vol. 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...
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April 4, 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
Vol. 2
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 funct...
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March 20, 2025
Food and Medicine Homology Substance in Cancer Treatment: Mechanism of Astragalus against Pancreatic Cancer
Vol. 2
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March 20, 2025
Unusual Arrangement of Catalytic Loops of the Alcohol Dehydrogenase Enzyme During the Adsorption Process on a Graphitic Carbon Surface
Vol. 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 surf...
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