A novel method for constructing continuous intrinsic surfaces of nanoparticles

Allen, Daniel T.; Lorenz, Christian D.

doi:10.1007/s00894-017-3378-9

Cited by 12 publications

(21 citation statements)

References 59 publications

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“…The TIP3P water model 57 , modified for the CHARMM forcefield 58 , was used to describe interactions involving water. This combination of forcefields has previously been shown to give a good description of SDS micelles and DS − monolayers 1,26,59,60 .…”

Section: Simulation Protocolmentioning

confidence: 93%

Interaction of testosterone-based compounds with dodecyl sulphate monolayers at the air–water interface

Allen

Damestani

Saaka

et al. 2018

Phys. Chem. Chem. Phys.

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A series of atomistic molecular dynamics simulations were performed for investigating the interactions between three different testosterone-based compounds (testosterone (T), testosterone propionate (TP) and testosterone enanthate (TE)) and sodium dodecyl sulphate (SDS) and ammonium dodecyl sulphate (ADS) monolayers, which vary only in the sodium or ammonium counterions used to neutralise the sulphate headgroup. These simulations were used to investigate how the structural and interfacial properties of the monolayer were affected by changing the number of drug molecules present per monolayer, and the chemical nature of the surfactant counterions and the testosterone-based compounds. Our results show that the structure of the interfacial water layer is affected by the change of the counterion but not the chemistry of the drug molecules. As a result of the difference in their chemical structure, the T, TP and TE drug molecules prefer different locations and orientations within the monolayers. Finally, we observed that the hydration of the drug molecules encapsulated within the ADS monolayers is significantly less than when they are encapsulated within the SDS monolayers. Understanding the role that the counterion and the chemistry of the drug molecules play in these systems provides us with a detailed description of the interactions that cause ADS micelles to encapsulate significantly less drug molecules than SDS micelles, which we have recently observed experimentally.

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Section: Simulation Protocolmentioning

confidence: 93%

Interaction of testosterone-based compounds with dodecyl sulphate monolayers at the air–water interface

Allen

Damestani

Saaka

et al. 2018

Phys. Chem. Chem. Phys.

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“…Except for the morphological changes, the internal status of the Palm‐CR3 nanostructures would also be affected by the force switch‐offs. Molecular scale simulations provide a straightforward approach for us to understand the fiber structures and self‐assembly process . In this work, molecular dynamics simulations using coarse‐grained Martini force field in Gromacs were performed to study the self‐assembly details of Palm‐CR3 under different conditions.…”

Section: Resultsmentioning

confidence: 99%

Functional Control of Peptide Amphiphile Assemblies via Modulation of Internal Cohesion and Surface Chemistry Switch

Cui

et al. 2018

Chemistry A European J

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Understanding the impacts of the internal cohesion and surface chemistry of supramolecular systems on the collective behaviors in the contacts between the systems and biomolecules can greatly expand the functional diversity and adaptivity of supramolecular nanostructures. Here we show how the tuned molecular interactions modulate the morphologies and internal cohesion of peptide amphiphile (PA) self-assemblies and their resultant functions. Circular dichroism spectroscopy, fluorescence probing, atomic force and electron microscopy, along with molecular dynamics simulations, revealed that the PA self-assembly formed compact long fibers when surface charge repulsion was screened, but formed loose short fibers or micelle-like assemblies when hydrogen bonding was disrupted or hydrophobic core was enhanced. More importantly, depending on the strength of the phospholipid affinity for the cationic segment of the PA, the same internal cohesion of PA nanostructures can lead to either cell death or cell survival, providing unique insights into the design of supramolecular materials.

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“…In order to faithfully describe the confined water at the interface with the monolayers, We chose to develop this bespoke intrinsic surface method, rather than using a method employing specific surfactant headgroup atoms as anchor points 53 or a probe-based method 54 , since it allows us to naturally partition the intrinsic surface into the monolayer-water and air-water interfaces. Viewing either monolayer from the middle of the confined layer, the z-position of the monolayer-water intrinsic surface is defined for each grid box as the CTAB atom found protruding furthest into the confined water layer in that given grid box.…”

Section: Analysis Methodsmentioning

confidence: 99%

Structure and Dynamics of Nanoconfined Water Between Surfactant Monolayers

et al. 2019

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The properties of nanoconfined water arise in direct response to the properties of the interfaces that confine it. A great deal of research has focused on understanding how and why the physical properties of confined water differ greatly from the bulk. In this work, we have used all-atom molecular dynamics (MD) simulations to provide a detailed description of the structural and dynamical properties of nanoconfined water between two monolayers consisting of an archetypal ionic surfactant, cetrimonium bromide (CTAB, [CH 3 (CH 2) 15 N(CH 3) 3 ] + Br −). Small differences in the area per surfactant of the monolayers impart a clear effect on the intrinsic density, mobility and ordering of the interfacial water layer confined by the monolayers. We find that as the area per surfactant within a monolayer decreases, the mobility of the interfacial 1 water molecules decreases in response. As the monolayer packing density decreases, we find that each individual CTAB molecule has a greater effect on the ordering of water molecules in its first hydration shell. In a denser monolayer, we observe that the effect of individual CTAB molecules on the ordering of water molecules is hindered by increased competition between headgroups. Therefore, when two monolayers with different areas per surfactant are used to confine a nanoscale water layer, we observe the emergence of non-centrosymmetry.

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A novel method for constructing continuous intrinsic surfaces of nanoparticles

Cited by 12 publications

References 59 publications

Interaction of testosterone-based compounds with dodecyl sulphate monolayers at the air–water interface

Interaction of testosterone-based compounds with dodecyl sulphate monolayers at the air–water interface

Functional Control of Peptide Amphiphile Assemblies via Modulation of Internal Cohesion and Surface Chemistry Switch

Structure and Dynamics of Nanoconfined Water Between Surfactant Monolayers

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