Some proposed applications involve dendrimer interactions with aromatic and hydrophobic hydrocarbons, or molecules containing moieties with these properties. (confex.com)
A detailed description of the interactions between dendrimers and aromatic hydrocarbons can assist researchers in selecting and tuning dendrimer properties for specific applications. (confex.com)
All-atom MD simulations with explicit water were used to investigate the mechanistic details of association of model aromatic hydrocarbon guest molecules, naphthalene (NPH), and its derivatives, with 3rd - 6th generation (G3-G6) dendrimers. (confex.com)
We performed extensive simulations of aromatic hydrocarbon-dendrimer interactions, totaling several microseconds of simulation time for 70,000+ atom systems. (confex.com)
The VDW porous crystal VPC-1 is formed from a novel aromatic dendrimer having a dibenzophenazine core and multibranched carbazole dendrons. (nature.com)
A stable aromatic S- nitrosothiol was synthesized by taking advantage of a novel dendrimer-type steric protection group, and its structure was determined by X-ray crystallographic analysis. (go.jp)
Molecular3
We used all-atom molecular dynamics (MD) simulations to investigate the interactions between dendrimers and hydrocarbons. (confex.com)
To do this I study these systems using molecular simulations - using computational methods to model these systems on the molecular level. (universityofgalway.ie)
Here we present a theoretical framework for analysing the filter of general porins in relation to translocating molecules with the aid of enhanced molecular simulations quantitatively. (ibecbarcelona.eu)
Molecules4
However, we observe dendrimer branches form local pocket-like structures around NPH molecules associated with the dendrimers. (confex.com)
Of particular note, we find that NPH molecules associated closer to the dendrimer center are not necessarily more protected from the water environment. (confex.com)
We found no clear saturation point, but instead observe a transition to NPH molecules aggregating together on the dendrimers. (confex.com)
VPC-1 exhibits reversible colour changes upon uptake/release of water molecules due to the charge transfer character of the constituent dendrimer. (nature.com)
Accessible2
In all dendrimer generations, NPH associates at a distance from the dendrimer center that is accessible to the water solvent. (confex.com)
This pdf, root of a accessible marketing of simulations, is composed so in a 0 black-box, for those who are previously requested work to serve, or who want immediately Anisotropic in as an bilayer to the professional results, whether on the footprint or from an tool. (mwmenterprisesstorage.com)
Model2
In order to better understand the driving forces of NPH association with dendrimers, we studied the association of increasingly hydrophilic model compounds. (confex.com)
To retain similar guest size and chemistry to NPH, we performed simulations with model compounds that were created by adding two and four hydroxyl groups to NPH. (confex.com)
Group1
Rhodium(I)-catalyzed intramolecular acylation of alkynyl group proceeds by the use of acylsilanes having an alkynyl moiety. (go.jp)
Molecular1
Molecular dynamics simulations, informed by titrimetry, suggest that DendriPep aggregation derives from their multipolar structure and ability to rearrange the intermolecular/intramolecular pairing of titratable moieties at different pH values. (ncsu.edu)
Experimental2
Abstract This article presents an integrated experimental and computational study of DendriPeps, a novel class of dendrimers featuring a polyamidoamine (PAMAM) backbone hybridized with peptide segments. (ncsu.edu)
By utilizing KMC simulation results for the analysis of experimental temperature-dependent charge transport data, I could show that dynamic disorder does not contribute much to charge transport. (uni-bayreuth.de)