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Molecular Modeling Connect

ISSN: 3006-9084
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Volume 1

Articles

All Articles
Editorial

Published: 11 Jul 2025

Preface

Volume 1

Welcome to the inaugural volume of MolMod Connect—a dynamic, peer-reviewed, open-access journal dedicated to advancing the frontiers of molecular modeling and simulation. Published biannually in print and online, MolMod Connect offers an inclusive and thoughtfully curated platform for high-quality research that pushes the boundaries of knowledge and innovation in this rapidly evolving field. Molecular modeling has sparked what can be described as a predictive revolution in science, enabling researchers worldwide..

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: 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

The heterocyclic structure of pyrones has a variety of biological activities and plays an important role in the creation of new drugs. Therefore, the study of the structure and spectra of pyrones is of considerable interest. In this work, the IR and Raman spectra of 3-(3,3-Dimethylbutanoyl)-4-hydroxy-6-neopentyl-2H-pyran-2-one (1) in its crystalline state was studied. The tautomerization of 1 was followed by a quantum-chemical method at the DFT/B3LYP/6-311G** level. The calculation for..

Journal: Molecular Modeling Connect
Research Article

Published: 17 Oct 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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