ArticleLangmuir : the ACS journal of surfaces and colloids2015
Multiscale approach to investigate self-assembly of telodendrimer based nanocarriers for anticancer drug delivery.
Article in Langmuir : the ACS journal of surfaces and colloids, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- Molecular Simulations of Polymer-based Drug Nanocarriers: From Physical and Structural Properties to Controlled Release.Advanced healthcare materials · 2026Review
- Minimalistic Peptide Nanocarriers for Multiple Cancer Drugs.ACS applied bio materials · 2025Article
- Drug delivery process simulation-Quantifying the conformation dynamics of paclitaxel and cremophor EL.PloS one · 2025Article
- Smart drug delivery systems for precise cancer therapy.Acta pharmaceutica Sinica. B · 2022Review
- The Martini Model in Materials Science.Advanced materials (Deerfield Beach, Fla.) · 2021Article
- Telodendrimers: Promising Architectural Polymers for Drug Delivery.Molecules (Basel, Switzerland) · 2020Review
- Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery.Frontiers in molecular biosciences · 2020Review
- Computational Nanoscopy of Tight Junctions at the Blood-Brain Barrier Interface.International journal of molecular sciences · 2019Review
- The role of hydrophobic modification on hyaluronic acid dynamics and self-assembly.Carbohydrate polymers · 2018Article
- Riboflavin-containing telodendrimer nanocarriers for efficient doxorubicin delivery: High loading capacity, increased stability, and improved anticancer efficacy.Biomaterials · 2017Article
- Quantitative computational models of molecular self-assembly in systems biology.Physical biology · 2017Review
- Drug-Specific Design of Telodendrimer Architecture for Effective Doxorubicin Encapsulation.The journal of physical chemistry. B · 2016Article
- Design of Nanoparticle-Based Carriers for Targeted Drug Delivery.Journal of nanomaterials · 2016Article
- A drug-specific nanocarrier design for efficient anticancer therapy.Nature communications · 2015Article
- Fine-tuning vitamin E-containing telodendrimers for efficient delivery of gambogic acid in colon cancer treatment.Molecular pharmaceutics · 2015Article
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Authors and funding
3 authors.
Funding
Abstract
Delivery of poorly soluble anticancer drugs can be achieved by employing polymeric drug delivery systems, capable of forming stable self-assembled nanocarriers with drug encapsulated within their hydrophobic cores. Computational investigations can aid the design of efficient drug-delivery platforms; however, simulations of nanocarrier self-assembly process are challenging due to high computational cost associated with the large system sizes (millions of atoms) and long time scales required for equilibration. In this work, we overcome this challenge by employing a multiscale computational approach in conjunction with experiments to analyze the role of the individual building blocks in the self-assembly of a highly tunable linear poly(ethylene glycol)-b-dendritic oligo(cholic acid) block copolymer called telodendrimer. The multiscale approach involved developing a coarse grained description of the telodendrimer, performing simulations over several microseconds to capture the self-assembly process, followed by reverse mapping of the coarse grained system to atomistic representation for structural analysis. Overcoming the computational bottleneck allowed us to run multiple self-assembly simulations and determine average size, drug-telodendrimer micellar stoichiometry, optimal drug loading capacity, and atomistic details such hydrogen-bonding and solvent accessible area of the nanocarrier. Computed results are in agreement with the experimental data, highlighting the success of the multiscale approach applied here.
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