Relevant bibliographies by topics / Computational Drug Delivery

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Computational Drug Delivery'

Author: Grafiati
Published: 2 June 2025
Last updated: 31 July 2025

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Journal articles on the topic "Computational Drug Delivery"

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Haworth, Ian S. "Computational drug delivery." Advanced Drug Delivery Reviews 58, no. 12-13 (2006): 1271–73. http://dx.doi.org/10.1016/j.addr.2006.09.003.

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Munaf, Jiwani, Pathak Harsh, Rohit Mehul, K. Solanki Himanshu, and Sarkar Dipta. "Recent Approaches in Computational Drug Delivery System." Research & Review: Drugs and Drugs Development 2, no. 1 (2019): 1–10. https://doi.org/10.5281/zenodo.3378213.

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<em>Systematizing a state-of-the-art drug delivery (DD) system which can deliver Active Pharmaceutical Ingredient (API) in safe and efficacious way is a premium process which requires years of development. Computational Drug Delivery is a unique way which utilizes computer aided simulations of models based on the Computational Fluid Dynamics (CFD), Volume of Fluid (VOF) technique and Molecular Dynamics (MD) combined with medical imaging techniques such as Computerized Axial Tomography (CAT) Scan, Magnetic Resonance Imaging (MRI) and Ultrasound to simulate in vivo conditions for better understa
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Rajeswari, R., and R. Jothilakshmi. "Magnetic Nanoparticles as Drug Carriers: Review." Materials Science Forum 807 (November 2014): 1–12. http://dx.doi.org/10.4028/www.scientific.net/msf.807.1.

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Magnetic nanoparticles are made up of magnetic elements such as iron, nickel, cobalt and their oxides. Their unique physical and chemical properties, biocompatibility and their ability to be manipulated by external magnetic fields have made them as popular drug carriers in recent years. They offer various advantages such as ability to carry drugs to the desired areas in the body, and the ability to release the drugs in a controlled manner which in turn help in reducing side effects to other organs and in providing correct dosage of drugs. However, the complexity of the drug delivery system is
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Hubbard, M. E., M. Jove, P. M. Loadman, R. M. Phillips, C. J. Twelves, and S. W. Smye. "Drug delivery in a tumour cord model: a computational simulation." Royal Society Open Science 4, no. 5 (2017): 170014. http://dx.doi.org/10.1098/rsos.170014.

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The tumour vasculature and microenvironment is complex and heterogeneous, contributing to reduced delivery of cancer drugs to the tumour. We have developed an in silico model of drug transport in a tumour cord to explore the effect of different drug regimes over a 72 h period and how changes in pharmacokinetic parameters affect tumour exposure to the cytotoxic drug doxorubicin. We used the model to describe the radial and axial distribution of drug in the tumour cord as a function of changes in the transport rate across the cell membrane, blood vessel and intercellular permeability, flow rate,
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Passos, Agathoklis, Dimitris Tziafas, Aikaterini Mouza, and Spiros Paras. "Computational Modelling for Efficient Transdentinal Drug Delivery." Fluids 3, no. 1 (2017): 4. http://dx.doi.org/10.3390/fluids3010004.

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Liu, Yaling, Samar Shah, and Jifu Tan. "Computational Modeling of Nanoparticle Targeted Drug Delivery." Reviews in Nanoscience and Nanotechnology 1, no. 1 (2012): 66–83. http://dx.doi.org/10.1166/rnn.2012.1014.

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Scotti, Luciana, and Marcus Tullius Scotti. "ADME Properties in Drug Delivery." Pharmaceutics 17, no. 5 (2025): 617. https://doi.org/10.3390/pharmaceutics17050617.

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Adekoya, Oluwasegun Chijioke, Gbolahan Joseph Adekoya, Emmanuel Rotimi Sadiku, Yskandar Hamam, and Suprakas Sinha Ray. "Application of DFT Calculations in Designing Polymer-Based Drug Delivery Systems: An Overview." Pharmaceutics 14, no. 9 (2022): 1972. http://dx.doi.org/10.3390/pharmaceutics14091972.

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Drug delivery systems transfer medications to target locations throughout the body. These systems are often made up of biodegradable and bioabsorbable polymers acting as delivery components. The introduction of density functional theory (DFT) has tremendously aided the application of computational material science in the design and development of drug delivery materials. The use of DFT and other computational approaches avoids time-consuming empirical processes. Therefore, this review explored how the DFT computation may be utilized to explain some of the features of polymer-based drug deliver
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Alves, Patrícia Alencar, Luana Cristina Camargo, Gabriel Mendonça de Souza, Márcia Renata Mortari, and Mauricio Homem-de-Mello. "Computational Modeling of Pharmaceuticals with an Emphasis on Crossing the Blood–Brain Barrier." Pharmaceuticals 18, no. 2 (2025): 217. https://doi.org/10.3390/ph18020217.

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The discovery and development of new pharmaceutical drugs is a costly, time-consuming, and highly manual process, with significant challenges in ensuring drug bioavailability at target sites. Computational techniques are highly employed in drug design, particularly to predict the pharmacokinetic properties of molecules. One major kinetic challenge in central nervous system drug development is the permeation through the blood–brain barrier (BBB). Several different computational techniques are used to evaluate both BBB permeability and target delivery. Methods such as quantitative structure–acti
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Wang, Wei, Zhuyifan Ye, Hanlu Gao, and Defang Ouyang. "Computational pharmaceutics - A new paradigm of drug delivery." Journal of Controlled Release 338 (October 2021): 119–36. http://dx.doi.org/10.1016/j.jconrel.2021.08.030.

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Dissertations / Theses on the topic "Computational Drug Delivery"

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Balakrishnan, Brinda. "Computational model of local intravascular drug delivery." Thesis, Massachusetts Institute of Technology, 2007. http://hdl.handle.net/1721.1/39570.

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Thesis (Ph. D.)--Harvard-MIT Division of Health Sciences and Technology, 2007.<br>Includes bibliographical references.<br>Drug-eluting stents (DES) virtually eradicate the clinical phenomena of vessel restenosis; yet, they also increase the short and long term risks for stent thrombosis. To improve their safety and efficacy, it is critical to examine factors that alter local biologic outcome. The central hypothesis of this thesis is that local efficacy and toxicity are in part determined by the duration of drug exposure and local arterial drug concentrations. This thesis investigates how facto
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Mackenzie, R. C. "Computational modelling of polymer-based drug delivery systems." Thesis, University of Nottingham, 2015. http://eprints.nottingham.ac.uk/28852/.

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Polymer-based drug delivery systems have fantastic potential in chemotherapy as they can reduce drug side effects, help in patient compliance and provide targeting. Nanoprecipitation is used to encapsulate small drug molecules into polymer nanoparticles to form a drug delivery system. A major obstacle in polymer-based drug delivery systems reaching the clinic is their inability to load sufficient drug molecules. Little is known about the processes involved in the encapsulation of drug molecules into these delivery systems. An insight into the processes that govern the formation of these partic
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Lucato, Arianna <1991&gt. "Computational design of novel protein-drug delivery systems." Master's Degree Thesis, Università Ca' Foscari Venezia, 2019. http://hdl.handle.net/10579/16136.

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Cancer is one of the leading causes of death throughout the world and the number of cases per year is reported to rise to 23.6 million by 2030. Amongst the different types of treatments available, chemotherapy represent the most common one. Despite its proven capability of tumour shrinkage and prevention from coming back after surgery, several factors limit its potential. These include poor bioavailability and biodistribution of the majority of the chemotherapeutic agents commonly used, the high dose required, their numerous adverse side effects, the development of drug resistance and non-spec
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GONCALVES, REINALDO BELLINI. "THEORETICAL AND COMPUTATIONAL MODELING OF DENDRIMERS FOR DRUG DELIVERY." PONTIFÍCIA UNIVERSIDADE CATÓLICA DO RIO DE JANEIRO, 2012. http://www.maxwell.vrac.puc-rio.br/Busca_etds.php?strSecao=resultado&nrSeq=21310@1.

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PONTIFÍCIA UNIVERSIDADE CATÓLICA DO RIO DE JANEIRO<br>COORDENAÇÃO DE APERFEIÇOAMENTO DO PESSOAL DE ENSINO SUPERIOR<br>PROGRAMA DE EXCELENCIA ACADEMICA<br>Neste trabalho inicialmente foram modeladas as estruturas do dendrímero PAMAM G4 em diferentes estados de protonação utilizando-se o programa Hyperchem. A seguir essas estruturas foram inseridas em uma caixa d’água e simuladas por dinâmicamolecular, tendo sido observado um aumento de volume do dendrímero à medida que o grau de protonação foi aumentado, com a formação de uma estrutura mais aberta comparativamente à do dendrímero não protonado.
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Samsudin, Mohd Firdaus. "Improving oral drug delivery : computational studies of proton dependent oligopeptide transporters : computational studies of peptide transporters." Thesis, University of Oxford, 2015. https://ora.ox.ac.uk/objects/uuid:ce400815-fd55-49dc-8f43-3f620d3e132e.

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Proton dependent oligopeptide transporters (POTs) play a central role in nitrogen homeostasis by coupling the uptake of dipeptides and tripeptides to the proton electrochemical gradient across the plasma membrane. In human, members of this transporter family, PepT1 and PepT2, are critical modulators of drug pharmacokinetics as they facilitate the uptake and retention of numerous orally administered drugs including the β-lactam antibiotics. Rationally designing drugs to target these transporters is therefore an attractive approach to improving bioavailability. To this end, the binding of peptid
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Tian, Geng. "Vapor Transport and Aerosol Dynamics in the Respiratory Airways." VCU Scholars Compass, 2011. http://scholarscompass.vcu.edu/etd/2442.

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Predicting vapor transport and aerosol dynamics in the respiratory airways is important for analyzing both environmental exposure and respiratory drug delivery. A large number of analytical models, computational studies, and experiments on vapor and aerosol transport in the respiratory tract have been conducted previously. However, a number of critical questions remain unanswered. In this study, computational fluid dynamics (CFD) is primarily employed with frequent comparisons to existing and new experimental data sets to address previously unanswered issues related to the transport of vapors
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Jalili, Vahid. "Application of CFD in designing a drug delivery mixing chamber : an experimental and computational study." Thesis, University of Greenwich, 2004. http://gala.gre.ac.uk/6196/.

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The purpose of this novel research was to understand the flow behaviour and improve the efficiency of the Volumatic™ spacer, using a combination of engineering tools such as CFD, Laser Doppler Anemometry (LDA) and Row visualization techniques. The lack of information on the Volumatic /A/ spacer meant that, initial understanding had to be gained into the flow behaviour within the spacer. This was initially performed by injecting air carrying a tracer concentration to represent t li<^drug portion of the medicine. The efficiency (volume of drug collected at the mouth piece) was found to be about
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Malik, Jennifer E. "Using Computational Modeling Techniques to Identify and Target Viable Drug Delivery Protocols to Treat Chronic Otitis Media." The Ohio State University, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=osu1534780839820268.

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Sourmaidou, Damiani. "Computational nanoscience and molecular modelling of shock wave interactions with biological membranes." Thesis, Cranfield University, 2011. http://dspace.lib.cranfield.ac.uk/handle/1826/7283.

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Lateral diffusion of membrane components (lipids and proteins) is an important membrane property to measure since the essential process of absorption of anti-cancer and other drugs -some of which are not soluble in lipids and therefore would not be able to penetrate the cell membrane through passive diffusion- lies on it. In particular, the procedure of diffusion into the cell cytoplasm is reliant on free volumes in the membrane (passive diffusion) as well as carrier proteins (facilitated diffusion). By enhancing the mobility of lipids and/or proteins, the possibility of the carrier protein to
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Guduru, Rakesh. "Bionano Electronics: Magneto-Electric Nanoparticles for Drug Delivery, Brain Stimulation and Imaging Applications." FIU Digital Commons, 2013. http://digitalcommons.fiu.edu/etd/979.

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Nanoparticles are often considered as efficient drug delivery vehicles for precisely dispensing the therapeutic payloads specifically to the diseased sites in the patient’s body, thereby minimizing the toxic side effects of the payloads on the healthy tissue. However, the fundamental physics that underlies the nanoparticles’ intrinsic interaction with the surrounding cells is inadequately elucidated. The ability of the nanoparticles to precisely control the release of its payloads externally (on-demand) without depending on the physiological conditions of the target sites has the potential to
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Books on the topic "Computational Drug Delivery"

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Ouyang, Defang, and Sean C. Smith. Computational pharmaceutics: Application of molecular modeling in drug delivery. John Wiley & Sons Ltd., 2015.

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Darryl, León, and Markel Scott, eds. In silico technologies in drug target identification and validation. CRC Press, 2006.

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Heifetz, Alexander. Computational Methods for GPCR Drug Discovery. Springer New York, 2017.

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Heifetz, Alexander. Computational Methods for GPCR Drug Discovery. Springer New York, 2018.

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Douroumis, Dennis, Alfred Fahr, Juergen Siepmann, Defang Ouyang, and Sean C. Smith. Computational Pharmaceutics: Application of Molecular Modeling in Drug Delivery. Wiley & Sons, Incorporated, John, 2015.

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Douroumis, Dennis, Alfred Fahr, Juergen Siepmann, Defang Ouyang, and Sean C. Smith. Computational Pharmaceutics: Application of Molecular Modeling in Drug Delivery. Wiley & Sons, Incorporated, John, 2015.

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Douroumis, Dennis, Alfred Fahr, Juergen Siepmann, Defang Ouyang, and Sean C. Smith. Computational Pharmaceutics: Application of Molecular Modelling in Drug Delivery. Wiley & Sons, Limited, John, 2015.

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Douroumis, Dennis, Alfred Fahr, Juergen Siepmann, Defang Ouyang, and Sean C. Smith. Computational Pharmaceutics: Application of Molecular Modeling in Drug Delivery. Wiley & Sons, Incorporated, John, 2015.

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Singh, Dilpreet, Pooja A. Chawla, and Viney Chawla. Computational Drug Delivery: Molecular Simulation for Pharmaceutical Formulation. de Gruyter GmbH, Walter, 2024.

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Singh, Dilpreet, Pooja A. Chawla, and Viney Chawla. Computational Drug Delivery: Molecular Simulation for Pharmaceutical Formulation. de Gruyter GmbH, Walter, 2024.

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Book chapters on the topic "Computational Drug Delivery"

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Mishra, Soni, and Abhishek Kumar Mishra. "Drugs, Drug–Biomolecule Interactions, and Drugs Delivery Systems." In Computational Studies. CRC Press, 2024. http://dx.doi.org/10.1201/9781003441328-4.

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Singh Badhan, Raj K. "Physiologically Based Pharmacokinetic Modelling in Drug Delivery." In Computational Pharmaceutics. John Wiley & Sons, Ltd, 2015. http://dx.doi.org/10.1002/9781118573983.ch13.

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Kiriakidi, Sofia, and Thomas Mavromoustakos. "Study of Candesartan Cilexetil: 2-Hydroxypropyl-β-Cyclodextrin : A Computational Approach Using Steered Simulations." In Supramolecules in Drug Discovery and Drug Delivery. Springer US, 2020. http://dx.doi.org/10.1007/978-1-0716-0920-0_5.

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Murthy, Vinuthaa, Zhi Ping Xu, and Sean C. Smith. "Molecular Modeling of Layered Double Hydroxide Nanoparticles for Drug Delivery." In Computational Pharmaceutics. John Wiley & Sons, Ltd, 2015. http://dx.doi.org/10.1002/9781118573983.ch10.

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O'Neill, David William, Sang Young Noh, and Rebecca Notman. "Computer Simulations of Lipid Membranes and Liposomes for Drug Delivery." In Computational Pharmaceutics. John Wiley & Sons, Ltd, 2015. http://dx.doi.org/10.1002/9781118573983.ch6.

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Lai, Lin, and Amanda S. Barnard. "Molecular and Analytical Modeling of Nanodiamond for Drug Delivery Applications." In Computational Pharmaceutics. John Wiley & Sons, Ltd, 2015. http://dx.doi.org/10.1002/9781118573983.ch9.

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Nehra, Parveen, Ritika Singh, and Rinkee Verma. "A Review on Drug Delivery System." In Computational Optimization, Modeling, and Simulation for Engineering Applications. Apple Academic Press, 2024. http://dx.doi.org/10.1201/9781003454021-10.

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Mahajan, Bhavna, Priyanka Gawarkar-Patil, Pratibha Adnaik, et al. "Applications of Computational Tools in the Prediction of Toxicity." In Biosystems, Biomedical & Drug Delivery Systems. Springer Nature Singapore, 2024. http://dx.doi.org/10.1007/978-981-97-2596-0_14.

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Suman, Shubham, Priyanka Malakar, and Aadarsh Choudhary. "Sensory Smart Pills for Precision Drug Delivery." In Healthcare Analytics and Advanced Computational Intelligence. CRC Press, 2024. http://dx.doi.org/10.1201/9781032624891-10.

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Kalita, Bhupen. "Targeted Drug Delivery for Neurological Disorders." In Computational Intelligence Algorithms for the Diagnosis of Neurological Disorders. CRC Press, 2025. https://doi.org/10.1201/9781003520344-10.

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Conference papers on the topic "Computational Drug Delivery"

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Fonseca, Rui, and Fernando Bernardo. "Design of Microfluidic Mixers using Bayesian Shape Optimization." In The 35th European Symposium on Computer Aided Process Engineering. PSE Press, 2025. https://doi.org/10.69997/sct.199876.

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Microfluidic mixing has gained popularity in the Pharmaceutical Industry due to its application in the field of Nano-based Drug Delivery Systems (DDS). The flow conditions in Microfluidic mixers enable very efficient mixing conditions, which are crucial for the production of Nanoparticles by Flash Nanoprecipitation (FNP), as it enables reproducible production of particles with low-size variability. Mixer geometry is one of the most determinant factors, as it largely determines the flow patterns and the degree of contact between the two mixing streams. In this paper, a shape optimization method
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Chen, Sez-Jade, Nattawut Sinsuebphon, Margarida Barroso, Xavier Intes, and Xavier Michalet. "AlliGator: A Phasor Computational Platform for Fast in vivo Lifetime Analysis." In Optical Molecular Probes, Imaging and Drug Delivery. OSA, 2017. http://dx.doi.org/10.1364/omp.2017.omtu2d.2.

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Kathawate, Jyoti, and Sumanta Acharya. "Computational Modeling of Intravitrael Drug Delivery in the Vitreous Chamber With Vitreous Substitutes." In ASME 2005 Summer Heat Transfer Conference collocated with the ASME 2005 Pacific Rim Technical Conference and Exhibition on Integration and Packaging of MEMS, NEMS, and Electronic Systems. ASMEDC, 2005. http://dx.doi.org/10.1115/ht2005-72783.

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Effective treatment of posterior segment diseases depends on the ability to deliver appropriate doses of drugs to target tissues in the posterior chamber of the eye. Intravitreal injection of drug is commonly used to treat vitreoretinal diseases. In order to assess the effectiveness of the injected drug, it is critical to know the drug distribution within the eye following injection. This is particularly important when the vitreous has been replaced by substitutes since there is little understanding of the transport of drugs in vitreous substitutes. The main objective of this research is there
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Agrawal, Gaurav, Shiva Tushir, Shiva Tushir, Daisy Arora, and Kavita Sangwan. "Artificial Intelligence in Pharmaceutical Drug Delivery." In 2024 International Conference on Computational Intelligence and Computing Applications (ICCICA). IEEE, 2024. http://dx.doi.org/10.1109/iccica60014.2024.10585200.

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Kamali, Reza, and Gholamreza Keshavarzi. "Computational Simulation of Magnetic Drug Targeting in Human Body." In ASME 2011 9th International Conference on Nanochannels, Microchannels, and Minichannels. ASMEDC, 2011. http://dx.doi.org/10.1115/icnmm2011-58115.

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Development of novel particle carrier methods has led to enhanced advances in targeted drug delivery. This paper has aimed the investigation of targeting drugs via attached magnetic particles into human body. This goal was approached by inducing a magnetic field near a specific part of the human body to target the drug or as it is called magnetic drug targeting (MDT). Blood flow and magnetic particles are simulated under the presence of the specified properties of a magnetic field. In order to demonstrate a more realistic simulation, the flow was considered pulsatile. Finally, the results prov
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Gasselhuber, Astrid, Sunil Appanaboyina, Matthew Dreher, et al. "Computational modeling of high-intensity focused ultrasound mediated drug delivery." In SPIE BiOS, edited by Thomas P. Ryan. SPIE, 2011. http://dx.doi.org/10.1117/12.875660.

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Santolaria, Carlos. "Drug delivery: Experiments, mathematical modelling and machine learning." In MOL2NET'21, Conference on Molecular, Biomedical & Computational Sciences and Engineering, 7th ed. MDPI, 2021. http://dx.doi.org/10.3390/mol2net-07-11830.

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Montenegro, Edwar Davila, Heurison de Sousa e. Silva, and Marcília Pinheiro da Costa. "A computational approach to streamlining drug encapsulation efficiency analysis." In 1st Seven Global Congress of Multidisciplinary Studies. Seven Congress, 2025. https://doi.org/10.56238/1stcongresssevenmultidisciplinarystudies-005.

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This study presents a Python-based graphical interface for analyzing encapsulation efficiency in drug delivery systems, offering an automated and accessible alternative to traditional methods. It enhances workflow efficiency, reduces human error, and provides real-time feedback, making it particularly valuable for educational, research, and resource-limited environments.
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Kim, Jinho, and Jim S. Chen. "Effect of Inhaling Patterns on Aerosol Drug Delivery: CFD Simulation." In ASME 2008 International Mechanical Engineering Congress and Exposition. ASMEDC, 2008. http://dx.doi.org/10.1115/imece2008-66685.

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Inhaled Pharmaceutical Aerosols (IPAs) delivery has great potential in treatment of a variety of respiratory diseases, including asthma, pulmonary diseases, and allergies. Aerosol delivery has many advantages. It delivers medication directly to where it is needed and it is effective in much lower doses than required for oral administration. Currently, there are several types of IPA delivery systems, including pressurized metered dose inhaler (pMDI), the dry powder inhaler (DPI), and the medical nebulizer. IPAs should be delivered deep into the respiratory system where the drug substance can be
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Aumklad, Porawan, Phuvamin Suriyaamporn, Monrudee Sukma, Prasert Akkaramongkolporn, Nattawat Nattapulwat, and Praneet Opanasopit. "Optimization of Fluorescein Sodium-Loaded Dissolving Microneedles for Ocular Drug Delivery Using a Computational Design Strategy." In 5th International Conference and Exhibition on Pharmaceutical Sciences and Technology 2022. Trans Tech Publications Ltd, 2022. http://dx.doi.org/10.4028/p-819jt1.

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Ocular drug delivery by topical application is the most popular for the treatment of ocular diseases. However, a number of inherent anatomical and physiological ocular barriers limit the bioavailability of the drug administered by topical application. To overcome this limitation, dissolving polymeric microneedles (dMNs) have been used to create transport pathways and enhance the permeability of ocular drugs with minimal invasion. The aim of this study was to design and evaluate Optimized dMNs for ocular delivery of a hydrophilic drug using a computational design strategy. Polyvinyl alcohol/hya
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Reports on the topic "Computational Drug Delivery"

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Noel, Erika, Giulia Mattana, and Anthony McGoron. A Comparative Analysis of Nanoparticle Sizing Techniques for Enhanced Drug Delivery Applications. Florida International University, 2025. https://doi.org/10.25148/fiuurj.3.1.5.

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Nanoparticle-based drug delivery systems hold promise for improving therapeutic efficacy and targeting precision. However, a critical challenge in their development is ensuring size stability, as particle size directly influences biodistribution, cellular uptake, and drug release profiles. This study establishes a streamlined methodology to assess nanoparticle size consistency by comparing three widely used characterization techniques: Dynamic Light Scattering (DLS), Transmission Electron Microscopy (TEM), and Nanoparticle Tracking Analysis (NTA). Two types of nanoparticles were analyzed: 100
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Liu, Tong, and Hadi Meidani. Artificial Intelligence for Optimal Truck Platooning: Impact on Autonomous Freight Delivery. Illinois Center for Transportation, 2023. http://dx.doi.org/10.36501/0197-9191/23-017.

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The advancements in autonomous- and connected-vehicle technologies bring drastic changes in freight delivery. Vehicle-to-vehicle and vehicle-to-infrastructure communication has become a reality with the help of autonomous and connected vehicles. One of the most notable changes is the formation of truck platoons. Despite the numerous benefits of truck platooning, such as reduced fuel consumption and increased traffic efficiency, this approach requires a significant amount of computational resources to obtain aerodynamic performance under different scenarios. To overcome this challenge, a data-d
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