Molecular Modeling Connect

Available online October 27, 2026

In Silico Evidence for Enterobactin-Facilitated Ferric Iron Import into Mitochondria via ATP Synthase Alpha Subunit Binding

Vol. 3

Published August 25, 2026

Molecular Docking and ADME Profiling of N-(Substituted-1,3-benzothiazol-2-yl)benzamide Derivatives as Potential Anticonvulsant Agents

Vol. 3

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Published August 24, 2026

Revisiting the Prediction of the Partition Coefficient Using Variables Determined by the Conductor-Like Polarizable Continuum Model

Vol. 3

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Published July 6, 2026

In Silico Evaluation of Microbial Chitinase for Its Anticancer Potential Against Abnormal Glycosylation

Vol. 3

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Published June 22, 2026

Computational Exploration of Mutant SARS-CoV-2 Main Protease as a Target for Binding and Inhibition Attributes Utilizing Antiviral Drugs for Therapeutic Application

Vol. 3

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Published June 8, 2026

Thermodynamic Quantification of Multi-Sequence DNA Recognition by Prokaryotic Transcription Factor: A Molecular Dynamics Simulation Study

Vol. 3

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Published May 21, 2026

Computational Identification of GPCR-Targeting Bioactive Compounds from Ageratum conyzoides for Anti-Aging

Vol. 3

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Published May 9, 2026

Computational Investigation of Selected Antivirals and mAbs Targeting the RBD of Omicron to Get Insights into Structure and Binding Attributes

Vol. 3

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Published March 31, 2026

Electronic, Structural and Molecular Implications of Curcumin and Its Relationship with Apoptosis in A549 Cells

Vol. 3

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Published 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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Published October 30, 2025

Unraveling Conformational Thermodynamics of Ligand Binding to Fluoride Riboswitch Aptamer: Implications for Therapeutic Design

Vol. 2

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Published 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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Published July 7, 2025

The Predictive Revolution: Rethinking Science Through Molecular Modeling

Vol. 2

1 citation

Published 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

Published 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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Published 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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Published 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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Published 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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