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Local microphase separation of a binary liquid under nanoscale confinement.
The structural and diffusive properties of an ethanol-water mixture under hydrophilic nanoscale confinement are investigated by means of molecular dynamics simulations based on the CHARMM forceExpand
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Water and small organic molecules as probes for geometric confinement in well-ordered mesoporous carbon materials.
Mesoporous carbon materials were synthesized employing polymers and silica gels as structure directing templates. The basic physico-chemical properties of the synthetic mesoporous materials wereExpand
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Perfluoroalkane force field for lipid membrane environments.
In this work, we present atomic parameters of perfluoroalkanes for use within the CHARMM force field. Perfluorinated alkanes represent a special class of molecules. On the one hand, they areExpand
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Linear Response Methods in Quantum Chemistry
Linear response methods allow for the calculation of various observables connected to the electronic response to an external perturbation. In this chapter, we give an introduction to densityExpand
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Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers.
In this study, we investigate the effect of a series of additive molecules with different types of philicities on the structure and dynamics of dipalmitoylphosphatidylcholine (DPPC) bilayers. To thisExpand
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Phycocyanobilin in solution--a solvent triggered molecular switch.
We present a computational investigation of the conformational response of phycocyanobilin (PCB) to the ability of solvents to form hydrogen bonds. PCB is the chromophore of several proteins in lightExpand
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Cluster Formation of Polyphilic Molecules Solvated in a DPPC Bilayer
We analyse the initial stages of cluster formation of polyphilic additive molecules which are solvated in a dipalmitoylphosphatidylcholine (DPPC) lipid bilayer. Our polyphilic molecules comprise anExpand
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Conformational Space of a Polyphilic Molecule with a Fluorophilic Side Chain Integrated in a DPPC Bilayer
TLDR
We investigate the conformational space of a polyphilic molecule with hydrophilic, lipophilic and fluorophilic parts inserted as a transmembrane agent into a dipalmitoylphosphatidylcholine bilayer by means of all‐atom molecular dynamics simulations. Expand
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