Advances and Perspectives in Drug Delivery Systems Based on Molecular Dynamics Simulations

Shijie Zhang

doi:10.54254/2753-8818/2026.AU29878

Theoretical and Natural ScienceOpen access

Advances and Perspectives in Drug Delivery Systems Based on Molecular Dynamics Simulations

Research Article

Open Access

Advances and Perspectives in Drug Delivery Systems Based on Molecular Dynamics Simulations

Shijie Zhang ^1*

¹ South-Central Minzu University

^*Corresponding author: 15327028215@163.com

Published on 26 November 2025

TNS Vol.152

ISSN (Print): 2753-8826

ISSN (Online): 2753-8818

ISBN (Print): 978-1-80590-565-3

ISBN (Online): 978-1-80590-566-0

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Abstract

The target of Drug Delivery Systems (DDS) is to improve drug bioavailability and reduce side effects, which represents a research focus in modern medicine and pharmacy. Traditional experimental methods have limitations in elucidating low bioavailability and the interaction mechanisms between drugs and carriers. Therefore, this study employs a literature review and case analysis to systematically explore the application of molecular dynamics (MD) simulations in drug delivery systems. Particular emphasis is placed on their unique advantages in nanoparticle design, drug loading, and release mechanisms. This research highlights the progress of MD simulations and further examines the current challenges. It also envisions broad prospects for integrating advanced technologies, such as machine learning and multiscale simulations in the future of drug delivery system development.

Keywords:

Molecular Dynamics Simulation, Nanoparticles, Drug Delivery Systems

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References

[1]. Tuckerman, M. E., & Martyna, G. J. (2000). Understanding modern molecular dynamics: Techniques and applications. The Journal of Physical Chemistry B, 104(2), 159-178.

[2]. Hospital, A., Goñi, J. R., Orozco, M., & Gelpí, J. L. (2015). Molecular dynamics simulations: advances and applications. Advances and Applications in Bioinformatics and Chemistry, 37-47.

Cite this article

Zhang,S. (2025). Advances and Perspectives in Drug Delivery Systems Based on Molecular Dynamics Simulations. Theoretical and Natural Science,152,11-16.

Data availability

The datasets used and/or analyzed during the current study will be available from the authors upon reasonable request.

About volume

Volume title: Proceedings of ICMMGH 2026 Symposium: Biomedical Imaging and AI Applications in Neurorehabilitation

ISBN: 978-1-80590-565-3(Print) / 978-1-80590-566-0(Online)

Editor: Sheiladevi Sukumaran, Alan Wang

Conference website: https://www.icmmgh.org/auckland.html

Conference date: 14 November 2025

Series: Theoretical and Natural Science

Volume number: Vol.152

ISSN: 2753-8818(Print) / 2753-8826(Online)

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