ReviewFrontiers in molecular biosciences2020
Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery.
Review in Frontiers in molecular biosciences, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 54 papers.
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Who cites it
54 citing papers in PubMed.
- Think Beyond The Core: Computationally Decoding the Hydrophilic Corona of Drug-Loaded Polymer Micelles.Small (Weinheim an der Bergstrasse, Germany) · 2026Article
- Unraveling the Physicochemical Landscape of Organoselenium Compounds in Nanocarrier Systems.Chemical record (New York, N.Y.) · 2026Review
- Exploring the Interactions Between Methyl Methacrylate Polymers and the Bacterial Outer Membrane via Coarse-Grained Molecular Dynamics Simulations.Journal of chemical information and modeling · 2026Article
- Lessons learned from allergen adsorption on engineered nanomaterials: bridging experimental insights and computational technologies.Nanomedicine (London, England) · 2026Review
- Artificial intelligence for drug delivery: Yesterday, today and tomorrow.Acta pharmaceutica Sinica. B · 2026Review
- A Study of Liposome Structure Changes with Temperature Using Non-Equilibrium Molecular Dynamics Simulations.Membranes · 2026Article
- Non-invasive pharmacological advances in early retinopathy treatment: bioactive herbal compounds, polymer delivery systems, and computational bioprospecting of functional targets.Pharmacological reports : PR · 2026Review
- Coarse-grained molecular dynamics simulation of gallic acid delivery using span60-based niosomes.Scientific reports · 2026Article
- Phytochemical and Computational Discovery of Potent Xanthine Oxidase Inhibitors From Ziziphus lotus L. Leaves and Seeds.Chemistry & biodiversity · 2026Article
- Artificial intelligence-enabled cross-scale integration of traditional Chinese medicine and biomedicine for sepsis: from mechanisms to delivery.Frontiers in pharmacology · 2026Review
- Curcumin-Loaded Cellulose Nanofibers for Breast Cancer Therapy: A Multiscale Computational and Experimental Evaluation.International journal of nanomedicine · 2026Article
- Molecular Dynamics Simulations and Their Novel Applications in Drug Delivery for Cancer Treatment: A Review.Annals of biomedical engineering · 2025Review
- Nanomaterials in Drug Delivery: Leveraging Artificial Intelligence and Big Data for Predictive Design.International journal of molecular sciences · 2025Review
- The interaction of small molecules with phospholipid membranes studied by solid-state NMR and molecular dynamics simulation.Biophysical reviews · 2025Review
- The Use of Computational Approaches to Design Nanodelivery Systems.Nanomaterials (Basel, Switzerland) · 2025Review
- In Silico ADME Methods Used in the Evaluation of Natural Products.Pharmaceutics · 2025Review
- Combination of Molecular Dynamics Simulations and Machine Learning Reveals Structural Characteristics of Stereochemistry-Specific Interdigitation of Synthetic Monomycoloyl Glycerol Analogs.Journal of chemical information and modeling · 2025Article
- Nanotechnology-Driven Drug Delivery Systems for Lung Cancer: Computational Advances and Clinical Perspectives.Thoracic cancer · 2025Review
- A DFT investigation of the adsorption mechanism of paclitaxel on functionalized graphene oxide for enhanced drug delivery.Scientific reports · 2025Article
- Computational Methods for Modeling Lipid-Mediated Active Pharmaceutical Ingredient Delivery.Molecular pharmaceutics · 2025Review
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In this review, we outline the growing role that molecular dynamics simulation is able to play as a design tool in drug delivery. We cover both the pharmaceutical and computational backgrounds, in a pedagogical fashion, as this review is designed to be equally accessible to pharmaceutical researchers interested in what this new computational tool is capable of and experts in molecular modeling who wish to pursue pharmaceutical applications as a context for their research. The field has become too broad for us to concisely describe all work that has been carried out; many comprehensive reviews on subtopics of this area are cited. We discuss the insight molecular dynamics modeling has provided in dissolution and solubility, however, the majority of the discussion is focused on nanomedicine: the development of nanoscale drug delivery vehicles. Here we focus on three areas where molecular dynamics modeling has had a particularly strong impact: (1) behavior in the bloodstream and protective polymer corona, (2) Drug loading and controlled release, and (3) Nanoparticle interaction with both model and biological membranes. We conclude with some thoughts on the role that molecular dynamics simulation can grow to play in the development of new drug delivery systems.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.