Molecular simulation of structure and thermodynamic properties of pure tri- and tetra-ethylene glycols and their aqueous mixtures

Tritopoulou, Efthimia A.; Economou, Ioannis G.

doi:10.1016/j.fluid.2006.07.019

Cited by 13 publications

(16 citation statements)

References 40 publications

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“…Note that the conformation of PEGs and their interactions with other molecules can be reasonably predicted only in the presence of accurate FFs. For the development of all-atom [15][16][17][18][19][20][21][22][23] and CG models [24][25][26][27][28][29][30][31] for PEG and PEO, previous review papers are recommended [12][13][14]. In this review, we will first (Section 2) review MD simulations of PEGylated biomolecules such as proteins, antimicrobial peptides (AMPs), and coiled coil peptides, focusing on their structural changes induced by PEGylation.…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Molecular Simulations of PEGylated Biomolecules, Liposomes, and Nanoparticles for Drug Delivery Applications

Lee

2020

Pharmaceutics

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Since the first polyethylene glycol (PEG)ylated protein was approved by the FDA in 1990, PEGylation has been successfully applied to develop drug delivery systems through experiments, but these experimental results are not always easy to interpret at the atomic level because of the limited resolution of experimental techniques. To determine the optimal size, structure, and density of PEG for drug delivery, the structure and dynamics of PEGylated drug carriers need to be understood close to the atomic scale, as can be done using molecular dynamics simulations, assuming that these simulations can be validated by successful comparisons to experiments. Starting with the development of all-atom and coarse-grained PEG models in 1990s, PEGylated drug carriers have been widely simulated. In particular, recent advances in computer performance and simulation methodologies have allowed for molecular simulations of large complexes of PEGylated drug carriers interacting with other molecules such as anticancer drugs, plasma proteins, membranes, and receptors, which makes it possible to interpret experimental observations at a nearly atomistic resolution, as well as help in the rational design of drug delivery systems for applications in nanomedicine. Here, simulation studies on the following PEGylated drug topics will be reviewed: proteins and peptides, liposomes, and nanoparticles such as dendrimers and carbon nanotubes.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Molecular Simulations of PEGylated Biomolecules, Liposomes, and Nanoparticles for Drug Delivery Applications

Lee

2020

Pharmaceutics

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“…Higher fidelity mean-field approaches, including modifications based on a quasi-chemical lattice-fluid framework [30,31] and on hydrogen bonding cooperativity [2,32], as well as molecular based simulations [33], are the focus of current work, so as to obtain more insights into the phase behavior -and ultimately into quantitative design principles -of polymers with tunable temperature response.…”

Section: Discussionmentioning

confidence: 99%

Phase behavior of temperature-responsive polymers with tunable LCST: An equation-of-state approach

Kisselev

Manias

2007

Fluid Phase Equilibria

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“…Higher fidelity mean-field approaches, including modifications based on a quasi-chemical lattice-fluid framework [31,32] and on hydrogen bonding cooperativity [18,33], as well as molecular based simulations [34], are the focus of current work, so as to obtain more insights into the phase behavior -and ultimately into quantitative design principlesof polymers with tunable temperature response.…”

Section: Discussionmentioning

confidence: 99%

Equation-of-State Model for Temperature-Responsive Polymers with Tunable Response Onset

Manias¹,

Kisselev

2007

AIP Conference Proceedings

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1 The phase behavior of aqueous solutions of temperature-responsive (ethylene oxide)/ethylene copolymers with tunable lower critical solution temperatures (LCST) is explored using an equation of state approach. The LCST in water of these polymers is tailored by their chemical composition, specifically by the balance of hydrophilic to hydrophobic groups in the polymer. The general formalism of the lattice-fluid with hydrogen-bonding theory, adjusted here to account for multiple types of hydrogen bonds, is employed, and the theoretical predictions are compared with experimental systems. The developed theoretical model is shown to be effective in describing the phase behavior of these systems, and the model parameters seem to be transferable between different homologous copolymer series.

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Molecular simulation of structure and thermodynamic properties of pure tri- and tetra-ethylene glycols and their aqueous mixtures

Cited by 13 publications

References 40 publications

Molecular Simulations of PEGylated Biomolecules, Liposomes, and Nanoparticles for Drug Delivery Applications

Molecular Simulations of PEGylated Biomolecules, Liposomes, and Nanoparticles for Drug Delivery Applications

Phase behavior of temperature-responsive polymers with tunable LCST: An equation-of-state approach

Equation-of-State Model for Temperature-Responsive Polymers with Tunable Response Onset

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