Monte Carlo simulations of an amphiphilic polymer at a hydrophobic/hydrophilic interface

Miller, Aline F.; Wilson, Mark R.; Cook, Melanie J.; Richards, Roy J.

doi:10.1080/0026897031000068569

Cited by 14 publications

(5 citation statements)

References 22 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Previously, experimental neutron reflectivity data for such systems could only be deduced through the fitting of structural parameters (layer composition and thickness). The simulation gave a reflectivity profile in excellent agreement with experiments at low surface concentrations, while agreement at high concentrations was significantly better than in a previous model that neglected water [10]. Also, as the surface concentration of the molecule was increased, the authors were able to observe a transition of the PEO block from a pancake conformation to the hydrated brush conformation.…”

Section: Detailed Computer Modeling and Simulationsupporting

confidence: 64%

Emerging applications of polymersomes in delivery: From molecular dynamics to shrinkage of tumors

Discher

Ortiz

Srinivas

et al. 2007

Progress in Polymer Science

357

313

View full text Add to dashboard Cite

Polymersomes are self-assembled shells of amphiphilic block copolymers that are currently being developed by many groups for fundamental insights into the nature of self-assembled states as well as for a variety of potential applications. While recent reviews have highlighted distinctive properties - particularly stability - that are strongly influenced by both copolymer type and polymer molecular weight, here we first review some of the more recent developments in computational molecular dynamics (MD) schemes that lend insight into assembly. We then review polymersome loading, in vivo stealthiness, degradation-based disassembly for controlled release, and even tumor-shrinkage in vivo. Comparisons of polymersomes with viral capsids are shown to encompass and inspire many aspects of current designs.

show abstract

Section: Detailed Computer Modeling and Simulationsupporting

confidence: 64%

Emerging applications of polymersomes in delivery: From molecular dynamics to shrinkage of tumors

Discher

Ortiz

Srinivas

et al. 2007

Progress in Polymer Science

357

313

View full text Add to dashboard Cite

show abstract

“…The reflectometry profile was calculated explicitly from arXiv:1901.05514v3 [cond-mat.soft] 21 Mar 2019 classical simulation in the works of Miller et al and Anderson and Wilson [13,14]. In these, an amphiphilic polymer at the oil-water interface was simulated by Monte Carlo and MD respectively, and the neutron reflectometry profile found by splitting the simulation cell into a series of small layers and applying the Abelès matrix formalism.…”

Section: Introductionmentioning

confidence: 99%

Assessing molecular simulation for the analysis of lipid monolayer reflectometry

et al. 2019

View full text Add to dashboard Cite

Using molecular simulation to aid in the analysis of neutron reflectometry measurements is commonplace. However, reflectometry is a tool to probe large-scale structures, and therefore the use of all-atom simulation may be irrelevant. This work presents the first direct comparison between the reflectometry profiles obtained from different all-atom and coarse-grained molecular dynamics simulations. These are compared with a traditional model layer structure analysis method to determine the minimum simulation resolution required to accurately reproduce experimental data. We find that systematic limits reduce the efficacy of the MARTINI potential model, while the Berger united-atom and Slipids all-atom potential models agree similarly well with the experimental data. The model layer structure gives the best agreement, however, the higher resolution simulationdependent methods produce an agreement that is comparable. Finally, we use the atomistic simulation to advise on possible improvements that may be offered to the model layer structures, creating a more realistic monolayer model. Usage: Electronic Supplementary Information (ESI) including all analysis/plotting scripts and figure files, allowing for a fully reproducible, and automated, analysis workflow for the work presented is available at https://github.com/arm61/sim_vs_trad A R McCluskey https:/ /orcid.org/0000-0003-3381-5911 J Grant https:/ /orcid.org/0000-0003-1362-2055 A J Smith https:/ /orcid.org/0000-0003-3745-7082 J L Rawle https:/ /orcid.org/0000-0001-8767-4443 D J Barlow https:/ /orcid.org/0000-0002-0094-5122 M J Lawrence https:/ /orcid.org/0000-0003-4738-4841 S C Parker https://orcid.org/0000-0003-3804-0975 K J Edler https:/ /orcid.org/0000-0001-5822-0127

show abstract

“…Such computer simulations can provide the full, three-dimensional structures of appropriately chosen models of the system of interest at atomic resolution, which makes them particularly suitable for providing a deep, molecular level understanding of the physical reasons underlying this phenomenon. Various types of aggregates (e.g., micelles, − nonmicellar bulk phase aggregates, adsorption layers, − hydrated bilayers, − etc.) of anionic, − ,,,,,,, cationic, , catanionic, zwitterionic 12-14,17,31,32,34-40 and nonionic surfactants, − ,,,, their mixtures, ,, amphiphilic polymers, and small molecules exhibiting traces of the amphiphilic character 10,20,26-29 have been investigated by computer simulation methods in the past decades.…”

Section: Introductionmentioning

confidence: 99%

“…Various types of aggregates (e.g., micelles, − nonmicellar bulk phase aggregates, adsorption layers, − hydrated bilayers, − etc.) of anionic, − ,,,,,,, cationic, , catanionic, zwitterionic 12-14,17,31,32,34-40 and nonionic surfactants, − ,,,, their mixtures, ,, amphiphilic polymers, and small molecules exhibiting traces of the amphiphilic character 10,20,26-29 have been investigated by computer simulation methods in the past decades.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of Octyl Cyanide at the Free Water Surface as Studied by Monte Carlo Simulation

Jedlovszky

Partay

2007

J. Phys. Chem. B

View full text Add to dashboard Cite

Monte Carlo simulations of the adsorption layer of octyl cyanide have been performed on the canonical (N, V, T) ensemble at 300 K. The systems simulated cover the range of octyl cyanide surface densities from 0.27 to 7.83 mumol/m2. The surface density value at which the saturation of the adsorption layer occurs is estimated to be 1.7 mumol/m2. At low surface densities, the main driving force of the adsorption is found to be the formation of hydrogen bonds between the water and octyl cyanide molecules, whereas at higher surface concentrations, the dipole-dipole attraction between the neighboring adsorbed octyl cyanide molecules becomes more important. At low surface concentrations, the water-octyl cyanide hydrogen bonds prefer tilted alignments relative to the interface; however, in the case of the saturated adsorption layer, the number of such hydrogen bonds is maximized, leading to the preference of these bonds for the orientation perpendicular to the interface. Contrary to nonionic surfactants of multiple hydrogen bonding abilities (e.g., 1-octanol, C8E3), the increasing surface concentration of octyl cyanide was not found to lead to considerable competition of the molecules for positions of optimal arrangement. As a consequence, the energy and geometry of the water-octyl cyanide hydrogen bonds are found to be insensitive to the octyl cyanide surface concentration.

show abstract

Monte Carlo simulations of an amphiphilic polymer at a hydrophobic/hydrophilic interface

Cited by 14 publications

References 22 publications

Emerging applications of polymersomes in delivery: From molecular dynamics to shrinkage of tumors

Emerging applications of polymersomes in delivery: From molecular dynamics to shrinkage of tumors

Assessing molecular simulation for the analysis of lipid monolayer reflectometry

Adsorption of Octyl Cyanide at the Free Water Surface as Studied by Monte Carlo Simulation

Contact Info

Product

Resources

About