Please confirm you are human (Sign Up for free to never see this)
← Back to Search
Computational And Experimental Approaches For Investigating Nanoparticle-based Drug Delivery Systems.
M. Ramezanpour, S. S. Leung, K. H. Delgado-Magnero, B. Y. Bashe, J. Thewalt, D. Tieleman
Published 2016 · Computer Science, Medicine
Save to my Library
Download PDFAnalyze on Scholarcy
Most therapeutic agents suffer from poor solubility, rapid clearance from the blood stream, a lack of targeting, and often poor translocation ability across cell membranes. Drug/gene delivery systems (DDSs) are capable of overcoming some of these barriers to enhance delivery of drugs to their right place of action, e.g. inside cancer cells. In this review, we focus on nanoparticles as DDSs. Complementary experimental and computational studies have enhanced our understanding of the mechanism of action of nanocarriers and their underlying interactions with drugs, biomembranes and other biological molecules. We review key biophysical aspects of DDSs and discuss how computer modeling can assist in rational design of DDSs with improved and optimized properties. We summarize commonly used experimental techniques for the study of DDSs. Then we review computational studies for several major categories of nanocarriers, including dendrimers and dendrons, polymer-, peptide-, nucleic acid-, lipid-, and carbon-based DDSs, and gold nanoparticles. This article is part of a Special Issue entitled: Membrane Proteins edited by J.C. Gumbart and Sergei Noskov.
This paper references
Density based visualization for molecular simulation.
Dmitri A. Rozmanov (2014)
PAMAM dendrimers for siRNA delivery: computational and experimental insights.
G. M. Pavan (2010)
Molecular dynamics simulation of PEGylated bilayer interacting with salt ions: a model of the liposome surface in the bloodstream.
A. Magarkar (2012)
Computer investigations of influences of molar fraction and acyl chain length of lipids on the nanoparticle–biomembrane interactions
Y. Li (2015)
Molecular Modeling as a Tool to Understand the Role of Poly(Ethylene) Glycol in Drug Delivery
A. Bunker (2015)
Nanoparticle translocation through a lipid bilayer tuned by surface chemistry.
E. L. da Rocha (2013)
Trends of Gold Nanoparticle-based Drug Delivery System in Cancer Therapy
Giimel Ajnai (2014)
A molecular dynamics simulation study on the effect of lipid substitution on polyethylenimine mediated siRNA complexation.
Chongbo Sun (2013)
Flow field-flow fractionation for the analysis of nanoparticles used in drug delivery.
A. Zattoni (2014)
Liquid-liquid domains in bilayers detected by wide angle X-ray scattering.
T. T. Mills (2008)
Magnetic nanoparticles in MR imaging and drug delivery.
C. Sun (2008)
Interaction of pristine and functionalized carbon nanotubes with lipid membranes.
S. Baoukina (2013)
Study of interaction energies between the PAMAM dendrimer and nonsteroidal anti-inflammatory drug using a distributed computational strategy and experimental analysis by ESI-MS/MS.
Fabián Ávila-Salas (2012)
Block copolymer micelles for drug delivery: design, characterization and biological significance.
K. Kataoka (2001)
Functionalization of carbon nanotubes via cleavable disulfide bonds for efficient intracellular delivery of siRNA and potent gene silencing.
N. W. Kam (2005)
Specific binding structures of dendrimers on lipid bilayer membranes.
Yong-Lei Wang (2012)
Probing the structure of PEGylated-lipid assemblies by coarse-grained molecular dynamics
W. Shinoda (2013)
Hydrophobically modified dendrons: developing structure-activity relationships for DNA binding and gene transfection.
S. P. Jones (2011)
Molecular dynamics simulations of linear and cyclic amphiphilic polymers in aqueous and organic environments.
Lixin Liu (2014)
Study of Orientation and Penetration of LAH4 into Lipid Bilayer Membranes: pH and Composition Dependence
M. Islami (2014)
Penetration of lipid bilayers by nanoparticles with environmentally-responsive surfaces: simulations and theory
Reid C. Van Lehn (2011)
Fluorescence intensity and lifetime imaging of free and micellar-encapsulated doxorubicin in living cells.
Xiaowen Dai (2008)
Characterization of polyplexes involving small RNA.
P. Pereira (2012)
Electron spin resonance spectroscopy in drug delivery.
G. Martini (2009)
Using small-angle neutron scattering to detect nanoscopic lipid domains.
Jianjun Pan (2013)
Free energy change for insertion of charged, monolayer-protected nanoparticles into lipid bilayers.
R. C. Van Lehn (2014)
Characterization of polyelectrolytes complexes based on N,N,N-trimethyl chitosan/heparin prepared at different pH conditions
Alessandro F. Martins (2011)
Computational Simulation of Inorganic Nanoparticle Drug Delivery Systems at the Molecular Level
X. Sun (2015)
The influence of dendron's architecture on the "rigid" and "flexible" behaviour in binding DNA--a modelling study.
G. M. Pavan (2010)
Dynamic mechanism of HIV replication inhibitor peptide encapsulated into carbon nanotubes
B. Chen (2013)
Oleic acid phase behavior from molecular dynamics simulations.
J. J. Janke (2014)
Filled carbon nanotubes in biomedical imaging and drug delivery
M. Martinčić (2015)
Coarse-grain molecular dynamics study of fullerene transport across a cell membrane.
A. Sridhar (2015)
The Use of Field-Flow Fractionation for the Analysis of Drug and Gene Delivery Systems
Alexandre Moquin (2012)
Protein-based nanocarriers as promising drug and gene delivery systems.
Ahmed O Elzoghby (2012)
Advanced materials and processing for drug delivery: the past and the future.
Y. Zhang (2013)
Mesoscopic simulation of the drug release mechanism on the polymeric vehicle P(ST-DVB) in an acid environment
María-del-Rosario Rodríguez-Hidalgo (2011)
Characterization of a clinical polymer-drug conjugate using multiscale modeling.
L. X. Peng (2010)
Designing dendrimers for biological applications
C. C. Lee (2005)
Dynamics of Fullerene-Mediated Heat-Driven Release of Drug Molecules from Carbon Nanotubes
N. Saikia (2013)
Experimental and computational evidence for an inversion in guest capacity in high-generation triazine dendrimer hosts.
Jongdoo Lim (2012)
Poly(amidoamine) dendrimer complexes as a platform for gene delivery
D. Shcharbin (2013)
Homogeneous nanoparticles to enhance the efficiency of a hydrophobic drug, antihyperlipidemic probucol, characterized by solid-state NMR.
T. Io (2010)
Measurement of nanoparticles by light-scattering techniques
S. K. Brar (2011)
The Amber biomolecular simulation programs
D. A. Case (2005)
Force Biased Molecular Dynamics Simulation Study of Effect of Dendrimer Generation on Interaction with DNA.
Bidisha Nandy (2013)
Solid lipid nanoparticles
W. Mehnert (2012)
Applications of carbon nanotubes in drug delivery.
A. Bianco (2005)
Drug release through liposome pores.
N. Dan (2015)
Molecular dynamic studies of transportan interacting with a DPPC lipid bilayer.
M. Pourmousa (2013)
Effect of PEGylation on the Structure and Drug Loading Capacity of PAMAM‐G4 Dendrimers: A Molecular Modeling Approach on the Complexation of 5‐Fluorouracil with Native and PEGylated PAMAM‐G4
Luis F. Barraza (2015)
Designing super selectivity in multivalent nano-particle binding
Francisco J. Martinez-Veracoechea (2011)
Raman microscopy for cellular investigations--From single cell imaging to drug carrier uptake visualization.
B. Kann (2015)
C60 fullerene promotes lung monolayer collapse
Jonathan Barnoud (2015)
Structure, dynamics, and energetics of siRNA-cationic vector complexation: a molecular dynamics study.
Defang Ouyang (2010)
Delivering Small Interfering RNA for Novel Therapeutics
P. Lu (2008)
Structural characterization of micelles formed of cholesteryl-functionalized cyclodextrins.
T. Wang (2011)
Computational simulation of drug delivery at molecular level.
Y. Li (2010)
Atomistic modelling of drug delivery systems
P. Cox (2012)
Molecular Dynamics Studies of PEGylated Single-Walled Carbon Nanotubes: The Effect of PEG Size and Grafting Density
H. Lee (2013)
Characterization of dendrimers.
A. Caminade (2005)
Self-assembled core-shell and Janus microphase separated structures of polymer blends in aqueous solution.
Hongyu Guo (2013)
Dissipative Particle Dynamics Simulation on the Nanocomposite Delivery System of Quantum Dots and Poly(styrene-b-ethylene oxide) Copolymer
P. Pi (2015)
PAMAM dendrimer-drug interactions: effect of pH on the binding and release pattern.
Vishal Maingi (2012)
Coarse-Grained Simulation of Polycation/DNA-Like Complexes: Role of Neutral Block.
Bicai Zhan (2015)
Molecular Modeling to Study Dendrimers for Biomedical Applications
N. Martinho (2014)
Insights into the endosomal escape mechanism via investigation of dendrimer–membrane interactions
Wen-de Tian (2012)
A drug-specific nanocarrier design for efficient anticancer therapy
Changying Shi (2015)
A close-up on doxorubicin binding to γ-cyclodextrin: an elucidating spectroscopic, photophysical and conformational study
R. Anand (2012)
Multifunctional nanoparticles for drug delivery and molecular imaging.
G. Bao (2013)
Study of interaction between PEG carrier and three relevant drug molecules: piroxicam, paclitaxel, and hematoporphyrin.
Yen-Chin Li (2012)
Enhanced bioactivity of internally functionalized cationic dendrimers with PEG cores.
L. Albertazzi (2012)
Polymer micelle assisted transport and delivery of model hydrophilic components inside a biological lipid vesicle: a coarse-grain simulation study.
G. Srinivas (2013)
A spontaneous penetration mechanism of patterned nanoparticles across a biomembrane.
Ye Li (2014)
Sodium Montmorillonite/Amine-Containing Drugs Complexes: New Insights on Intercalated Drugs Arrangement into Layered Carrier Material
M. L. Bello (2015)
Theoretical and computational investigations of nanoparticle-biomembrane interactions in cellular delivery.
H. Ding (2015)
Endocytosis of PEGylated nanoparticles accompanied by structural and free energy changes of the grafted polyethylene glycol.
Yuyang Li (2014)
Targeted Delivery Using Biodegradable Polymeric Nanoparticles
E. Fattal (2012)
Self-Assembly of Catecholic Moiety-Containing Cationic Random Acrylic Copolymers.
Vincenzo Taresco (2015)
Formation and degradation of multicomponent multicore micelles: insights from dissipative particle dynamics simulations.
H. Chen (2013)
PEGylated Liposomes as Carriers of Hydrophobic Porphyrins.
Monika Dzieciuch (2015)
Association of the anti-tuberculosis drug rifampicin with a PAMAM dendrimer.
Reinaldo G Bellini (2015)
Molecular Dynamics Studies of Liposomes as Carriers for Photosensitizing Drugs: Development, Validation, and Simulations with a Coarse-Grained Model.
Joakim P. M. Jämbeck (2014)
Microparticles and nanoparticles for drug delivery.
D. Kohane (2007)
Molecular Dynamics Simulations of Polyplexes and Lipoplexes Employed in Gene Delivery
Deniz Meneksedag-Erol (2014)
Computational insights into the interactions between DNA and siRNA with "rigid" and "flexible" triazine dendrimers.
G. M. Pavan (2010)
Tell me something I do not know. Multiscale molecular modeling of dendrimer/ dendron organization and self-assembly in gene therapy.
P. Posocco (2012)
Liposomes in drug delivery: Progress and limitations
Amarnath Sharma (1997)
Regulation of transport pathways in tumor vessels: role of tumor type and microenvironment.
S. Hobbs (1998)
Computational simulations of the interaction of lipid membranes with DNA-functionalized gold nanoparticles.
One-Sun Lee (2011)
Poly(amidoamine)-based dendrimer/siRNA complexation studied by computer simulations: effects of pH and generation on dendrimer structure and siRNA binding.
K. Karatasos (2012)
Analysis of cause of failure of new targeting peptide in PEGylated liposome: molecular modeling as rational design tool for nanomedicine.
J. Lehtinen (2012)
Atomistic simulation and measurement of pH dependent cancer therapeutic interactions with nanodiamond carrier.
A. Adnan (2011)
Molecular Insight into the Steric Shielding Effect of PEG on the Conjugated Staphylokinase: Biochemical Characterization and Molecular Dynamics Simulation
Q. Mu (2013)
Molecular dynamics simulation of drug uptake by polymer
M. Subashini (2011)
New challenges for pharmaceutical formulations and drug delivery systems characterization using isothermal titration calorimetry.
K. Bouchemal (2008)
Molecular dynamics of paclitaxel encapsulated by salicylic acid-grafted chitosan oligosaccharide aggregates.
X. Wang (2013)
Gold Nanoparticle/Polymer Interfaces: All Atom Structures from Molecular Dynamics Simulations
G. Milano (2011)
Co-delivery of doxorubicin and Bcl-2 siRNA by mesoporous silica nanoparticles enhances the efficacy of chemotherapy in multidrug-resistant cancer cells.
A. M. Chen (2009)
Lipid tail protrusions mediate the insertion of nanoparticles into model cell membranes.
Reid C. Van Lehn (2014)
The effect of surface charge on in vivo biodistribution of PEG-oligocholic acid based micellar nanoparticles.
K. Xiao (2011)
Understanding nanoparticle cellular entry: A physicochemical perspective.
C. Beddoes (2015)
Effect of Organochloride Guest Molecules on the Stability of Homo/Hetero Self-Assembled α,γ-Cyclic Peptide Structures: A Computational Study Toward the Control of Nanotube Length
Rebeca García-Fandiño (2013)
Effect of chirality and length on the penetrability of single-walled carbon nanotubes into lipid bilayer cell membranes.
A. A. Skandani (2012)
Biodegradable polymeric nanoparticles as drug delivery devices.
K. Soppimath (2001)
Dispersion and bilayer interaction of single-walled carbon nanotubes modulated by covalent and noncovalent PEGylation
H. Lee (2015)
Unique dynamical approach of fully wrapping dendrimer-like soft nanoparticles by lipid bilayer membrane.
Ruohai Guo (2013)
Interactions of a hydrophobically modified polycation with zwitterionic lipid membranes.
M. Kepczynski (2012)
Effect of mean diameter and polydispersity of PLG microspheres on drug release: experiment and theory.
N. Berchane (2007)
Solubility profiles of poly(ethylene glycol)/solvent systems. II. comparison of thermodynamic parameters from viscosity measurements
C. Ö. Dinç (2010)
Biodegradable nanoparticles designed for drug delivery: The number of nanoparticles impacts on cytotoxicity.
L. Mendes (2015)
Solubilization of therapeutic agents in micellar nanomedicines.
Lela Vuković (2013)
Self-assembled multicompartment liquid crystalline lipid carriers for protein, peptide, and nucleic acid drug delivery.
A. Angelova (2011)
Supramolecular DNA assembly.
C. McLaughlin (2011)
Interparticle dispersion, membrane curvature, and penetration induced by single-walled carbon nanotubes wrapped with lipids and PEGylated lipids.
H. Lee (2013)
Physicochemical characterization of ultrasmall superparamagnetic iron oxide particles (USPIO) for biomedical application as MRI contrast agents
M. Di Marco (2007)
Co-encapsulating nanostructured lipid carriers for transdermal application: from experimental design to the molecular detail.
C. Vitorino (2013)
Ligand-mediated short-range attraction drives aggregation of charged monolayer-protected gold nanoparticles.
R. C. Van Lehn (2013)
Spontaneous vesicle self-assembly: a mesoscopic view of membrane dynamics.
J. Shillcock (2012)
Medicinal applications of fullerenes
R. Bakry (2007)
Self-assembled vesicles prepared from amphiphilic cyclodextrins as drug carriers.
T. Sun (2012)
Positively Charged Dendron Micelles Display Negligible Cellular Interactions.
R. Pearson (2013)
Temperature-controlled encapsulation and release of an active enzyme in the cavity of a self-assembled DNA nanocage.
Sissel Juul (2013)
Computer Simulation of Polymer Delivery System by Dissipative Particle Dynamics
Z. Wang (2013)
Nanoparticle shape improves delivery: rational coarse grain molecular dynamics (rCG-MD) of taxol in worm-like PEG-PCL micelles.
S. Loverde (2012)
An Approach for the Sphere-to-Rod Transition of Multiblock Copolymer Micelles
Hong Tan (2013)
Design and preparation of single-chain nanocarriers mimicking disordered proteins for combined delivery of dermal bioactive cargos.
A. Sánchez-Sánchez (2013)
A vesicle cell under collision with a Janus or homogeneous nanoparticle: translocation dynamics and late-stage morphology.
N. Arai (2013)
Functionalized Nanodiamonds for Biological and Medical Applications.
Lin Lai (2015)
Coarse-grained molecular dynamics studies of the translocation mechanism of polyarginines across asymmetric membrane under tension
X. He (2015)
Structural Characteristics and Fusion Pathways of Onion-Like Multilayered Polymersome Formed by Amphiphilic Comb-Like Graft Copolymers
Hung-yu Chang (2013)
Systematic design of unimolecular star copolymer micelles using molecular dynamics simulations
Loan Huynh (2010)
The RNAi revolution
C. Novina (2004)
Cancer nanomedicines: so many papers and so few drugs!
Vincent J Venditto (2013)
Probing the effects of lipid substitution on polycation mediated DNA aggregation: a molecular dynamics simulations study.
Chongbo Sun (2012)
Molecular dynamics simulation study of chitosan and gemcitabine as a drug delivery system
Fariba Razmimanesh (2015)
Potential of mean force of polyethylenimine-mediated DNA attraction.
S. Bagai (2013)
Understanding molecular simulation: from algorithms to applications
D. Frenkel (1996)
Advanced drug delivery devices via self-assembly of amphiphilic block copolymers.
A. Rösler (2001)
Model of drug-loaded fluorocarbon-based micelles studied by electron-spin induced (19)f relaxation NMR and molecular dynamics simulation.
E. Mathias (2008)
Physicochemical characterization of siRNA‐peptide complexes
M. Law (2008)
Spherical nucleic acids.
Joshua I. Cutler (2012)
Nanoparticle-based targeted drug delivery.
R. Singh (2009)
Proteinlike copolymers as encapsulating agents for small-molecule solutes.
Ravish Malik (2015)
Design strategy of cell-penetrating copolymers for high efficient drug delivery.
Ye Li (2015)
Chemistry specificity of DNA-polycation complex salt response: a simulation study of DNA, polylysine and polyethyleneimine.
Hanne S. Antila (2015)
Simulation of polyethylene glycol and calcium-mediated membrane fusion.
Martina Pannuzzo (2014)
Application of time-resolved fluorescence for direct and continuous probing of release from polymeric delivery vehicles.
Mathieu L. Viger (2013)
Computational investigations of a Peptide-modified dendrimer interacting with lipid membranes.
Chen-kun Tu (2013)
Interaction of nucleic acids with carbon nanotubes and dendrimers
Bidisha Nandy (2012)
Drug delivery in cancer using liposomes.
C. Dass (2008)
Role of target geometry in phagocytosis.
J. Champion (2006)
Study of PEGylated lipid layers as a model for PEGylated liposome surfaces: molecular dynamics simulation and Langmuir monolayer studies.
M. Stepniewski (2011)
Molecular dynamics simulations of PPI dendrimer–drug complexes
V. Jain (2013)
Enhanced condensation and facilitated release of DNA using mixed cationic agents: a combined experimental and Monte Carlo study.
A. Jorge (2012)
Modeling of RNA nanotubes using molecular dynamics simulation
S. Badu (2014)
Structure of Mixed-Monolayer-Protected Nanoparticles in Aqueous Salt Solution from Atomistic Molecular Dynamics Simulations
Reid C. Van Lehn (2013)
Molecular dynamics simulations of biomolecules
M. Karplus (2002)
Molecular Dynamics Studies of the Size and Internal Structure of the PAMAM Dendrimer Grafted with Arginine and Histidine
H. Lee (2011)
Dendrimers in biomedical applications--reflections on the field.
Sönke Svenson (2005)
The role of electrostatics and temperature on morphological transitions of hydrogel nanostructures self-assembled by peptide amphiphiles via molecular dynamics simulations.
Iris W. Fu (2013)
Molecular simulation of protein encapsulation in vesicle formation.
Bram van Hoof (2014)
The effect of pH on PAMAM dendrimer-siRNA complexation: endosomal considerations as determined by molecular dynamics simulation.
Defang Ouyang (2011)
Designing nanoparticle translocation through cell membranes by varying amphiphilic polymer coatings.
L. Zhang (2015)
Magnetic nanoparticle drug carriers and their study by quadrupole magnetic field-flow fractionation.
P. Williams (2009)
Molecular modeling of the relationship between nanoparticle shape anisotropy and endocytosis kinetics.
Ye Li (2012)
Molecular Dynamics Study of Cisplatin Release from Carbon Nanotubes Capped by Magnetic Nanoparticles
T. Panczyk (2013)
Viral and Other Cell-Penetrating Peptides as Vectors of Therapeutic Agents in Medicine
Julia Durzynska (2015)
Fast parallel algorithms for short-range molecular dynamics
S. Plimpton (1993)
Computational approaches to the rational design of nanoemulsions, polymeric micelles, and dendrimers for drug delivery.
Loan Huynh (2012)
Toward a Better Understanding of Steric Stabilization When Using Block Copolymers as Stabilizers of Single-Walled Carbon Nanotubes (SWCNTs) Aqueous Dispersions
A. D. Crescenzo (2012)
The Colloidal Domain: Where Physics, Chemistry, Biology and Technology Meet
D. F. Evans (1994)
Binding of nucleobases with graphene and carbon nanotube: a review of computational studies
Morteza Chehel Amirani (2015)
Cyclodextrin-Mediated Recruitment and Delivery of Amphotericin B
Jia He (2013)
PLGA-mPEG nanoparticles of cisplatin: in vitro nanoparticle degradation, in vitro drug release and in vivo drug residence in blood properties.
K. Avgoustakis (2002)
Modeling the Interaction between Dendrimers and Nucleic Acids: a Molecular Perspective through Hierarchical Scales
G. M. Pavan (2014)
Targeting the blind spot of polycationic nanocarrier-based siRNA delivery.
M. Zheng (2012)
Nebulization of Liposomes. II. The Effects of Size and Modeling of Solute Release Profiles
R. Niven (2004)
PEGylated, NH2-terminated PAMAM dendrimers: a microscopic view from atomistic computer simulations.
L. Yang (2014)
Dendrimers designed for functions: from physical, photophysical, and supramolecular properties to applications in sensing, catalysis, molecular electronics, photonics, and nanomedicine.
D. Astruc (2010)
Structural and Dynamic Properties of Water near Monolayer-Protected Gold Clusters with Various Alkanethiol Tail Groups
An-Cheng Yang (2010)
Early stages of interactions of cell-penetrating peptide penetratin with a DPPC bilayer.
M. Pourmousa (2013)
Nanostructured lipid carriers: effect of solid phase fraction and distribution on the release of encapsulated materials.
N. Dan (2014)
Lipid-Based Drug Delivery Systems
Hina Shrestha (2014)
Celecoxib Encapsulation in β-Casein Micelles: Structure, Interactions, and Conformation.
Tanya Turovsky (2015)
Aqueous poly(amidoamine) dendrimer G3 and G4 generations with several interior cores at pHs 5 and 7: a molecular dynamics simulation study.
Sajjad Kavyani (2014)
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation.
B. Hess (2008)
The influence of amino acid sequence and functionality on the binding process of peptides onto gold surfaces.
Jing Yu (2012)
Molecular Modeling of Block Copolymer Self‐Assembly and Micellar Drug Delivery
M. Kang (2015)
Molecular Dynamics Simulation of Inverse-Phosphocholine Lipids
A. Magarkar (2014)
Molecular analysis of interactions between dendrimers and asymmetric membranes at different transport stages.
X. He (2014)
Binding of Monovalent Ions to PEO in Solution: Relevant Parameters and Structural Transitions
I. Hakem (2004)
PEGylated reduced graphene oxide as a superior ssRNA delivery system.
L. Zhang (2013)
CHARMM: The biomolecular simulation program
B. Brooks (2009)
Toxicity and cellular uptake of gold nanoparticles: what we have learned so far?
A. AlKilany (2010)
On the loading mechanism of ssDNA into carbon nanotubes
Jia-Wei Shen (2015)
Interaction of Curcumin with PEO-PPO-PEO block copolymers: a molecular dynamics study.
Susruta Samanta (2013)
Molecular understanding of receptor-mediated membrane responses to ligand-coated nanoparticles
Tongtao Yue (2011)
Degradable self-assembling dendrons for gene delivery: experimental and theoretical insights into the barriers to cellular uptake.
A. Barnard (2011)
Complexation behavior of oppositely charged polyelectrolytes: Effect of charge distribution.
Mingtian Zhao (2015)
Docetaxel-Loaded Fluorescent Liquid-Crystalline Nanoparticles for Cancer Theranostics.
Valeria Meli (2015)
Inorganic nanosystems for therapeutic delivery: status and prospects.
C. S. Kim (2013)
Surface presentation of functional peptides in solution determines cell internalization efficiency of TAT conjugated nanoparticles.
N. Todorova (2014)
Membrane penetration and curvature induced by single-walled carbon nanotubes: the effect of diameter, length, and concentration.
H. Lee (2013)
Molecular dynamics study on the interaction between doxorubicin and hydrophobically modified chitosan oligosaccharide
P. Shan (2014)
Computer simulation of a polymer electrolyte: Lithium iodide in amorphous poly(ethylene oxide)
F. Müller-Plathe (1995)
Computational studies of the binding mechanisms of fullerenes to human serum albumin
J. Li (2015)
Nanoparticle hardness controls the internalization pathway for drug delivery.
Y. Li (2015)
Amphipathic polyethyleneglycols effectively prolong the circulation time of liposomes
A. Klibanov (1990)
Elucidating the molecular mechanism of PAMAM-siRNA dendriplex self-assembly: effect of dendrimer charge density.
L. B. Jensen (2011)
Self-Assembly of Janus Dendrimers into Uniform Dendrimersomes and Other Complex Architectures
V. Percec (2010)
Ejection of DNA molecules from carbon nanotubes
Nan Wu (2012)
Coating Mechanisms of Single-Walled Carbon Nanotube by Linear Polyether Surfactants: Insights from Computer Simulations
Edita Sarukhanyan (2014)
Receptor-mediated endocytosis of nanoparticles of various shapes.
R. Vácha (2011)
Controlled release of 5-fluorouracil from microporous zeolites.
M. Spanakis (2014)
Scalable molecular dynamics with NAMD
J. C. Phillips (2005)
Self-assembly of ABA triblock copolymers under soft confinement
Y. Sheng (2015)
Principles of nanoparticle design for overcoming biological barriers to drug delivery
E. Blanco (2015)
The role of surface charge in cellular uptake and cytotoxicity of medical nanoparticles
E. Fröhlich (2012)
Experimental and theoretical investigations in stimuli responsive dendrimer-based assemblies.
Mijanur R Molla (2015)
Less is more – multiscale modelling of self-assembling multivalency and its impact on DNA binding and gene delivery
P. Posocco (2010)
Protein-Triggered Supramolecular Disassembly: Insights Based on Variations in Ligand Location in Amphiphilic Dendrons
Diego F Amado Torres (2014)
Spectroscopic studies on sidewall carboxylic acid functionalization of multi-walled carbon nanotubes with valine.
M. Deborah (2015)
Pharmaceutical applications of confocal laser scanning microscopy: the physical characterisation of pharmaceutical systems.
S. Pygall (2007)
Biomolecular modeling: Goals, problems, perspectives.
W. V. van Gunsteren (2006)
Molecular Modeling of Layered Double Hydroxide Nanoparticles for Drug Delivery
V. Murthy (2015)
Molecular Dynamics Simulation of PEGylated Membranes with Cholesterol: Building Toward the DOXIL Formulation
A. Magarkar (2014)
A Combined Experimental and Computational Study of the Substituent Effect on Micellar Behavior of γ-Substituted Thermoresponsive Amphiphilic Poly(ε-caprolactone)s
J. Hao (2013)
Structure and dynamics of ionic micelles: MD simulation and neutron scattering study.
B. Aoun (2015)
A Magnetically Controlled Molecular Nanocontainer as a Drug Delivery System: The Effects of Carbon Nanotube and Magnetic Nanoparticle Parameters from Monte Carlo Simulations
T. Panczyk (2010)
Molecular simulation as an aid to experimentalists.
W. V. van Gunsteren (2008)
Therapeutic applications of spherical nucleic acids.
Stacey N. Barnaby (2015)
Nucleic acid based molecular devices.
Yamuna Krishnan (2011)
Interpreting the rich behavior of ternary DNA-PEI-Fe(III) complexes.
A. Jorge (2014)
In Silico Design and Enzymatic Synthesis of Functional RNA Nanoparticles
Kirill A Afonin (2014)
Docking of ubiquitin to gold nanoparticles.
G. Brancolini (2012)
Temperature and pressure effects on structural and conformational properties of POPC/SM/cholesterol model raft mixtures--a FT-IR, SAXS, DSC, PPC and Laurdan fluorescence spectroscopy study.
C. Nicolini (2006)
Mechanistic study of transfection of chitosan/DNA complexes coated by anionic poly(γ-glutamic acid).
Zi-Xian Liao (2012)
Effects of PEGylation on the Size and Internal Structure of Dendrimers: Self-Penetration of Long PEG Chains into the Dendrimer Core
H. Lee (2011)
Characterization of lipid nanoparticles by differential scanning calorimetry, X-ray and neutron scattering.
H. Bunjes (2007)
Computer simulation of polymer and biopolymer self-assembly for drug delivery
S. Loverde (2014)
Self-assembly drugs: from micelles to nanomedicine.
P. Messina (2014)
Intracellular release of endocytosed nanoparticles upon a change of ligand-receptor interaction.
R. Vácha (2012)
Lipids on the move: simulations of membrane pores, domains, stalks and curves.
S. Marrink (2009)
Nanoparticle's Size Effect on Its Translocation Across a Lipid Bilayer : A Molecular Dynamics Simulation
X. Lin (2010)
Preparation and characterization of poly(lactic acid)-poly(ethylene glycol)-poly(lactic acid) (PLA-PEG-PLA) microspheres for controlled release of paclitaxel.
G. Ruan (2003)
Insertion of Short Amino-Functionalized Single-Walled Carbon Nanotubes into Phospholipid Bilayer Occurs by Passive Diffusion
S. Kraszewski (2012)
Quantifying the effect of surface ligands on dendron-DNA interactions: insights into multivalency through a combined experimental and theoretical approach.
S. P. Jones (2010)
2.2 Å resolution cryo-EM structure of β-galactosidase in complex with a cell-permeant inhibitor
A. Bartesaghi (2015)
Size and rigidity of cylindrical polymer brushes dictate long circulating properties in vivo.
M. Müllner (2015)
Lysine-based surfactants as chemical permeation enhancers for dermal delivery of local anesthetics.
R. S. Teixeira (2014)
How do carbon nanotubes serve as carriers for gemcitabine transport in a drug delivery system?
Uthumporn Arsawang (2011)
Lipid monolayer disruption caused by aggregated carbon nanoparticles
Nililla Nisoh (2015)
Optimizing Drug Delivery: Characterization of DLin-KC2-DMA/Distearoylphosphatidylserine by 31P and 2H NMR Spectroscopy
S. Wang (2013)
Effect of Gold Nanoparticle Conjugation on Peptide Dynamics and Structure
Kuo-Hao Lee (2012)
Interaction of cholesterol with various glycerophospholipids and sphingomyelin.
M. Sankaram (1990)
Sphere-to-rod transitions of nonionic surfactant micelles in aqueous solution modeled by molecular dynamics simulations.
M. Velinova (2011)
Changes of the physical properties of the liquid-ordered phase with temperature in binary mixtures of DPPC with cholesterol: A H-NMR, FT-IR, DSC, and neutron scattering study.
H. Reinl (1992)
Drug Delivery Systems: Entering the Mainstream
T. Allen (2004)
Drug Delivery and Transport to Solid Tumors
S. H. Jang (2004)
Liposomal drug delivery systems: from concept to clinical applications.
T. Allen (2013)
Poly(ethylene glycol) in drug delivery: pros and cons as well as potential alternatives.
Katrin Knop (2010)
Poly-cyclodextrin and poly-paclitaxel nano-assembly for anticancer therapy.
R. Namgung (2014)
Nanoscale carbon particles and the stability of lipid bilayers
A. Jusufi (2011)
Cryo‐electron microscopy – a primer for the non‐microscopist
J. Milne (2013)
Molecular Modeling of PEGylated Peptides, Dendrimers, and Single-Walled Carbon Nanotubes for Biomedical Applications
H. Lee (2014)
Structure and dynamics of multiple cationic vectors-siRNA complexation by all-atomic molecular dynamics simulations.
Defang Ouyang (2010)
Translocation of polyarginines and conjugated nanoparticles across asymmetric membranes
Zhenlu Li (2013)
Nanomaterials in biological environment: a review of computer modelling studies
A. J. Makarucha (2010)
Theoretical studies on the transport mechanism of 5-fluorouracil through cyclic peptide based nanotubes.
R. Vijayaraj (2013)
Albumin-based nanoparticles as potential controlled release drug delivery systems.
Ahmed O Elzoghby (2012)
Molecular dynamics simulations for complexation of DNA with 2 kDa PEI reveal profound effect of PEI architecture on complexation.
Chongbo Sun (2012)
Monitoring the biodegradation of dendritic near-infrared nanoprobes by in vivo fluorescence imaging.
A. Almutairi (2008)
Computer simulation studies on the interactions between nanoparticles and cell membrane
Falin Tian (2014)
The characteristics, cellular uptake and intracellular trafficking of nanoparticles made of hydrophobically-modified chitosan.
Ya-Ling Chiu (2010)
Determination of the encapsulation efficiency of individual vesicles using single-vesicle photolysis and confocal single-molecule detection.
B. Sun (2005)
Molecular Insights on the Cyclic Peptide Nanotube-Mediated Transportation of Antitumor Drug 5-Fluorouracil
H. Liu (2010)
Role of physicochemical properties of coating ligands in receptor-mediated endocytosis of nanoparticles.
H. Ding (2012)
Self-assembly of amphiphilic Janus dendrimers into uniform onion-like dendrimersomes with predictable size and number of bilayers
Shaodong Zhang (2014)
Influence of Polyethylene Glycol Lipid Desorption Rates on Pharmacokinetics and Pharmacodynamics of siRNA Lipid Nanoparticles
B. Mui (2013)
Generation‐Dependent Gel–Fluid Phase Transition of Membrane Caused by a PAMAM Dendrimer
Li-Qiang Xie (2014)
Solid lipid nanoparticles: production, characterization and applications.
W. Mehnert (2001)
Coarse-grained molecular dynamics simulations of DNA condensation by block copolymer and formation of core-corona structures.
Jesse D. Ziebarth (2010)
Computer simulation of the role of protein corona in cellular delivery of nanoparticles.
H. Ding (2014)
Inverse-phosphocholine lipids: a remix of a common phospholipid.
E. K. Perttu (2012)
Pulmonary drug delivery. Part I: physiological factors affecting therapeutic effectiveness of aerosolized medications.
N. Labiris (2003)
Modeling the interaction of interferon α-1b to bovine serum albumin as a drug delivery system.
Q. Luo (2014)
Cyclosporine-loaded solid lipid nanoparticles (SLN): drug-lipid physicochemical interactions and characterization of drug incorporation.
R. Mueller (2008)
Thermoanalysis of microspheres
C. Dubernet (1995)
Self-assembly of amphiphilic peptide (AF)6H5K15: coarse-grained molecular dynamics simulation.
Naresh Thota (2013)
Carbon nanotubes as nanomedicines: from toxicology to pharmacology.
L. Lacerda (2006)
Antibody against poly(ethylene glycol) adversely affects PEG‐asparaginase therapy in acute lymphoblastic leukemia patients
J. Armstrong (2007)
Computer simulation studies of self-assembling macromolecules.
W. Shinoda (2012)
Molecular and Analytical Modeling of Nanodiamond for Drug Delivery Applications
L. Lai (2015)
Parameters and characteristics governing cellular internalization and trans-barrier trafficking of nanostructures
K. Murugan (2015)
Probing the Effect of miRNA on siRNA-PEI Polyplexes.
Deniz Meneksedag-Erol (2015)
The effect of particle design on cellular internalization pathways
Stephanie E. A. Gratton (2008)
Selectivity of ligand-receptor interactions between nanoparticle and cell surfaces.
Shihu Wang (2012)
A new microscopic insight into membrane penetration and reorganization by PETIM dendrimers.
R. Bhattacharya (2014)
Perspective on the Martini model.
S. Marrink (2013)
Effects of spherical fullerene nanoparticles on a dipalmitoyl phosphatidylcholine lipid monolayer: a coarse grain molecular dynamics approach
C. Chiu (2012)
Controlling Cellular Uptake of Nanoparticles with pH-Sensitive Polymers
H. Ding (2013)
Role of generation, architecture, pH and ionic strength on successful siRNA delivery and transfection by hybrid PPV-PAMAM dendrimers.
G. M. Pavan (2012)
The dawning era of polymer therapeutics
R. Duncan (2003)
Structure and dynamics of highly PEG-ylated sterically stabilized micelles in aqueous media.
Lela Vuković (2011)
Ability to adapt: different generations of PAMAM dendrimers show different behaviors in binding siRNA.
G. M. Pavan (2010)
Morphology transformation of hybrid micelles self-assembled from rod-coil block copolymer and nanoparticles.
Chunhua Cai (2012)
Ab initio quantum chemistry and molecular dynamics simulations studies of LiPF6/poly(ethylene oxide) interactions
O. Borodin (2001)
Delivery of drugs to cell membranes by encapsulation in PEG-PE micelles.
J. Wang (2012)
A Structure–Property Relationship Study of the Well-Defined Telodendrimers to Improve Hemocompatibility of Nanocarriers for Anticancer Drug Delivery
Changying Shi (2014)
Dissipative particle dynamics simulation on drug loading/release in polyester-PEG dendrimer
Xiufang Wen (2014)
Molecular modeling of polynucleotide complexes.
Deniz Meneksedag-Erol (2014)
Penetration of lipid membranes by gold nanoparticles: insights into cellular uptake, cytotoxicity, and their relationship.
Jiaqi Lin (2010)
pH-sensitive drug loading/releasing in amphiphilic copolymer PAE-PEG: integrating molecular dynamics and dissipative particle dynamics simulations.
Zhonglin Luo (2012)
Laser diffractometry of nanoparticles: frequent pitfalls & overlooked opportunities
Senem Acar Kübart (2013)
In vitro and in silico investigations of drug delivery via zeolite BEA
D. Fatouros (2011)
Applications of Thermal Analysis and Coupled Techniques in Pharmaceutical Industry
D. Giron (2002)
Nanoparticle design optimization for enhanced targeting: Monte Carlo simulations.
Shihu Wang (2010)
Unzipping and binding of small interfering RNA with single walled carbon nanotube: a platform for small interfering RNA delivery.
M. Santosh (2012)
Polypeptide-based "smart" micelles for dual-drug delivery: a combination study of experiments and simulations.
L. Chen (2014)
3. Solubilization of Poorly Soluble Drugs
Sachin S Thakur (2015)
A multi-scale molecular dynamics simulation of PMAL facilitated delivery of siRNA
J. Li (2015)
New Developments in Liposomal Drug Delivery.
Bhushan S. Pattni (2015)
Metal-organic frameworks: a rapidly growing class of versatile nanoporous materials.
Scott T. Meek (2011)
Pharmacoinformatic approaches to understand complexation of dendrimeric nanoparticles with drugs.
V. Jain (2014)
Development and modeling of arsenic-trioxide–loaded thermosensitive liposomes for anticancer drug delivery
N. Winter (2011)
Solvent effects on kinetic mechanisms of self-assembly by peptide amphiphiles via molecular dynamics simulations.
Iris Fu (2015)
Designing nanoparticle translocation through membranes by computer simulations.
H. Ding (2012)
Biomedical applications of functionalised carbon nanotubes.
A. Bianco (2005)
Gold nanoparticles in delivery applications.
P. Ghosh (2008)
Influence of cholesterol on liposome stability and on in vitro drug release
Maria-Lucia Briuglia (2015)
Organoplatinum dendrimers formed by oxidative addition
S. Achar (1994)
Dendrimers and dendritic polymers in drug delivery.
E. Gillies (2005)
MOLECULAR DYNAMICS SIMULATIONS OF THE STRUCTURE AND ION DIFFUSION IN POLY(ETHYLENE OXIDE)
K. Laasonen (1995)
Coarse-grained model for PEGylated lipids: effect of PEGylation on the size and shape of self-assembled structures.
H. Lee (2011)
Shape-switching microrobots for medical applications: the influence of shape in drug delivery and locomotion.
S. Fusco (2015)
Phase diagram determination for phospholipid/sterol membranes using deuterium NMR
Y. Hsueh (2005)
Study on the role of polyethylenimine as gene delivery carrier using molecular dynamics simulations
Chongbo Sun (2014)
Dendrimers in Nanoscale Confinement: The Interplay between Conformational Change and Nanopore Entrance.
Emel Ficici (2015)
Computer-Assisted Drug Formulation Design: Novel Approach in Drug Delivery.
A. Metwally (2015)
pH-responsive dendrimers interacting with lipid membranes
Wen-de Tian (2012)
Dissipative particle dynamics simulation on paclitaxel loaded PEO-PPO-PEO block copolymer micelles.
Z. Wang (2014)
PEGylation, successful approach to drug delivery.
F. Veronese (2005)
Computer simulation study of fullerene translocation through lipid membranes.
Jirasak Wong-ekkabut (2008)
How long a functionalized carbon nanotube can passively penetrate a lipid membrane
S. Kraszewski (2012)
DNA compaction by a dendrimer.
Bidisha Nandy (2011)
Mesoscopic simulations on the aggregation behavior of pH-responsive polymeric micelles for drug delivery.
L. Zheng (2011)
Nanoparticles: a boon to drug delivery, therapeutics, diagnostics and imaging.
S. Parveen (2012)
Prediction of solubility parameters and miscibility of pharmaceutical compounds by molecular dynamics simulations.
J. Gupta (2011)
The Selective Interaction between Silica Nanoparticles and Enzymes from Molecular Dynamics Simulations
X. Sun (2014)
In situ and in silico evaluation of amine- and folate-terminated dendrimers as nanocarriers of anesthetics.
Verónica Carrasco-Sánchez (2014)
Screening of bio-compatible metal-organic frameworks as potential drug carriers using Monte Carlo simulations.
M. Bernini (2014)
A pharmacokinetic model for quantifying the effect of vascular permeability on the choice of drug carrier: a framework for personalized nanomedicine.
Ameya R. Kirtane (2015)
Iron oxide nanoparticles for sustained delivery of anticancer agents.
Tapan Jain (2005)
Dissipative Particle Dynamics Studies on Microstructure of pH-Sensitive Micelles for Sustained Drug Delivery
Xin Guo (2010)
Principles of fluorescence spectroscopy
J. R. Lakowicz (1983)
Lipid Nanoparticles Containing siRNA Synthesized by Microfluidic Mixing Exhibit an Electron-Dense Nanostructured Core
Alex K. K. Leung (2012)
Role of peptide self‐assembly in antimicrobial peptides
X. Tian (2015)
Novel Nanostructural Hybride Materials for Photodynamic Theraphy
M. Nowakowska (2009)
The controlled intravenous delivery of drugs using PEG-coated sterically stabilized nanospheres.
R. Gref (1995)
Membrane Pore Formation Induced by Acetylated and Polyethylene Glycol-Conjugated Polyamidoamine Dendrimers
H. Lee (2011)
Dissipative particle dynamics studies of doxorubicin-loaded micelles assembled from four-arm star triblock polymers 4AS-PCL-b-PDEAEMA-b-PPEGMA and their pH-release mechanism.
S. Nie (2013)
Heat-driven release of a drug molecule from carbon nanotubes: a molecular dynamics study.
V. Chaban (2010)
Molecular dynamics study of the encapsulation capability of a PCL-PEO based block copolymer for hydrophobic drugs with different spatial distributions of hydrogen bond donors and acceptors.
S. Patel (2010)
SAXS Analysis of Shell Formation During Nanocapsule Synthesis via Inverse Miniemulsion Periphery RAFT Polymerization.
R. Utama (2015)
Mechanisms of cellular uptake and intracellular trafficking with chitosan/DNA/poly(γ-glutamic acid) complexes as a gene delivery vector.
Shu-Fen Peng (2011)
Adsorption of DNA onto anionic lipid surfaces.
A. Martín-Molina (2014)
Drug release kinetics, cell uptake, and tumor toxicity of hybrid VVVVVVKK peptide-assembled polylactide nanoparticles.
E. Jabbari (2013)
The adsorption-desorption transition of double-stranded DNA interacting with an oppositely charged dendrimer induced by multivalent anions.
Yangwei Jiang (2014)
Drug release from pH-sensitive polymeric micelles with different drug distributions: insight from coarse-grained simulations.
S. Nie (2014)
This paper is referenced by
Structural insights into pH‐responsive drug release of self‐assembling human serum albumin‐silk fibroin nanocapsules
Claudia Tallian (2018)
Molecular dynamics study on the mechanism of polynucleotide encapsulation by chitosan
Jia-Wei Shen (2017)
On the magnetic aggregation of Fe3O4 nanoparticles
E. Karvelas (2021)
Investigation of the interactions between Melittin and the PLGA and PLA polymers: molecular dynamic simulation and binding free energy calculation
Homayoun Asadzadeh (2019)
Mathematical and computational modeling of nano-engineered drug delivery systems.
M. Shamsi (2019)
The ability of gold nanoclusters as a new nanocarrier for D-penicillamine anticancer drug: a computational chemistry study
H. A. El-Mageed (2019)
Estimation of Nanodiamond Surface Charge Density from Zeta Potential and Molecular Dynamics Simulations.
Zhenpeng Ge (2017)
Characterization of drug delivery vehicles using atomic force microscopy: current status
J. R. Smith (2018)
Effect of crosslinking agents on drug distribution in chitosan hydrogel for targeted drug delivery to treat cancer
Md. Salah Uddin (2020)
The Design of Poly(lactide-co-glycolide) Nanocarriers for Medical Applications
Divesha Essa (2020)
A numerical model for aggregations formation and magnetic driving of spherical particles based on OpenFOAM®
E. Karvelas (2017)
Hydrogel-Based Drug Delivery Nanosystems for the Treatment of Brain Tumors
J. Basso (2018)
Raman spectroscopy and density functional theory study of energetically closely separated C2 '-endo and C3 '-endo pentose forms in purine nucleoside analogue drug-gold conjugates
Erdene-Ochir Ganbold (2018)
A review of the current status of graphitic carbon nitride
Nicholas Rono (2020)
A computational study on the usability of amino acid-functionalised nitrogen-doped graphene oxides as temperature-responsive drug delivery systems
Rahim Ghadari (2017)
Filgrastim loading in PLGA and SLN nanoparticulate system: a bioinformatics approach
R. Karwasra (2020)
Comparing cefotaxime and ceftriaxone in combating meningitis through nose-to-brain delivery using bio/chemoinformatics tools
Rania M. Hathout (2020)
Pharmacokinetic analysis reveals limitations and opportunities for nanomedicine targeting of endothelial and extravascular compartments of tumours
Michael J. Benchimol (2019)
Biomedical Applications of Silver Nanoparticles: An Up-to-Date Overview
Alexandra-Cristina Burdușel (2018)
The role of hydrophobic modification on hyaluronic acid dynamics and self-assembly.
William M Payne (2018)
Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery
A. Bunker (2020)
Effects of intermolecular interactions on the stability of carbon nanotube–gold nanoparticle conjugates in solution
Lukasz Konczak (2016)
Nanocomposite Formulation of Ferulic Acid with Different Metals Using Computational Method
Debraj Hazra (2020)
Selecting optimum protein nano-carriers for natural polyphenols using chemoinformatics tools.
A. Metwally (2016)
DFT study on binding of single and double methane with aromatic hydrocarbons and graphene: stabilizing CH…HC interactions between two methane molecules
Jovian Lazare (2020)
Computational modelling of drug delivery to solid tumour: Understanding the interplay between chemotherapeutics and biological system for optimised delivery systems.
Wenbo Zhan (2018)
Biophysical experiments and simulation in nanoparticle-based drug delivery systems
J. Thewalt (2016)
Interactions between C60 and vesicles: a coarse-grained molecular dynamics simulation
Jian-hua Zhang (2016)
Synthesis, characterization of α-terpineol-loaded PMMA nanoparticles as proposed of therapy for melanoma
Felipe Alves Batista (2020)
Curcumin or bisdemethoxycurcumin for nose-to-brain treatment of Alzheimer disease? A bio/chemo-informatics case study
Rania M. Hathout (2018)
Advances in nanoparticles as anticancer drug delivery vector: Need of this century.
I. Ali (2020)
Protein adsorption onto polysaccharides: Comparison of chitosan and chitin polymers.
Mohammad Yahyaei (2018)See more