Physico-chemical methods to sort single-walled carbon nanotubes (SWNTs) by chiral index are presently lacking but required for in-depth experimental analysis and also potential future applications of specific species. Here we report the unexpected selectivity poly(N-decyl-2,7-carbazole) almost exclusively disperse semiconducting SWNTs with differences their indices (n − m) ≥ 2 in toluene. The observed complements perfectly dispersing features fluorene analogue poly(9,9-dialkyl-2,7-fluorene),...

Hydrophobins are amphiphilic proteins able to self-assemble at water-air interphases and only found in filamentous fungi. In Aspergillus nidulans two hydrophobins, RodA DewA, have been characterized, which both localize on the conidiospore surface contribute its hydrophobicity. is constituent protein of very regularly arranged rodlets, 10 nm diameter. Here we analyzed four more DewB-E, A. that all six hydrophobins hydrophobic conidiospores but deletion rodA caused loss rodlet structure....

Abstract In recent years, modeling and simulation of materials have become indispensable to complement experiments in design. High‐throughput simulations increasingly aid researchers selecting the most promising for experimental studies or by providing insights inaccessible experiment. However, this often requires multiple tools meet goal. As a result, methods are needed enable extensive‐scale with streamlined execution all tasks within complex protocol, including transfer adaptation data...

Gas vesicles are gas-filled protein structures increasing the buoyancy of cells. The gas vesicle envelope is mainly constituted by 8 kDa GvpA forming a wall with water excluding inner surface. A structure not available; recent solid-state NMR results suggest coil-α-β-β-α-coil fold. We obtained first structural model high-performance de novo modelling. Attenuated total reflection (ATR)-Fourier transform infrared spectroscopy (FTIR) supported this structure. dimer was derived that could...

<b><i>Purpose:</i></b> To evaluate the feasibility and safety of thulium:yttrium-aluminium-garnet laser vapoenucleation prostate (ThuVEP) in patients with chronic anticoagulation bleeding disorders. <b><i>Methods:</i></b> We retrospectively analyzed clinical data (transfusion rate, hemoglobin changes, residual urine, complications, complications urine) disorders treated ThuVEP. Anticoagulation was not paused for surgery....

Establishing a fundamental understanding of the nature materials via computational simulation approaches requires knowledge from different areas, including physics, science, chemistry, mechanical engineering, mathematics, and computer science. Accurate modeling characteristics particular system usually involves multiple scales therefore combination methods various fields into custom-tailored workflows. The typical approach to developing patch-work solutions on case-to-case basis extensive...

Conductivity doping has emerged as an indispensable method to overcome the inherently low conductivity of amorphous organic semiconductors, which presents a great challenge in electronics applications. While tuning ionization potential and electron affinity dopant matrix is common approach control efficiency, many other effects also play important role. Here, we show that quadrupole moment anion conjunction with mutual near-field host-dopant orientation have crucial impact on conductivity....

Abstract The computational effort of biomolecular simulations can be significantly reduced by means implicit solvent models in which the energy generally contains a correction depending on surface area and/or volume molecule. In this article, we present simple derivation exact, easy‐to‐use analytical formulas for these quantities and their derivatives with respect to atomic coordinates. addition, provide an efficient, linear‐scaling algorithm construction power diagram required practical...

Organic semiconductors find a wide range of applications, such as in organic light emitting diodes, solar cells, and field effect transistors. One their most striking disadvantages comparison to crystalline inorganic is low charge-carrier mobility, which manifests itself major device constraints limited photoactive layer thicknesses. Trial-and-error attempts increase mobility are impeded by the complex interplay molecular electronic structure material with its morphology. Here, viability...

Abstract Computer simulation increasingly complements experimental efforts to describe nanoscale structure formation. Molecular mechanics simulations and related computational methods fundamentally rely on the accuracy of classical atomistic force fields for evaluation inter- intramolecular energies. One indispensable component such fields, in particular large organic molecules, is molecule-specific dihedral potentials which are key determinants molecular flexibility. We show this work that...

Molecular simulation methods have increasingly contributed to our understanding of molecular and nanoscale systems. However, the family Monte Carlo techniques has taken a backseat dynamics based methods, which is also reflected in number available packages. Here, we report development generic, versatile package for stochastic simulations demonstrate its application protein conformational change, protein-protein association, small-molecule docking, growth clusters organic molecules....

The nanoscale morphology of the bulk heterojunction absorber layer in an organic solar cell (OSC) is key importance for its efficiency. high performance vacuum‐processed, small molecule OSCs based on oligothiophene derivatives (DCV5T‐Me) blended with C 60 various length scales studied. analytical electron microscopic techniques such as scanning transmission microscopy, energy dispersive X‐ray spectroscopy, highly sensitive external quantum efficiency measurements, and meso simulations are...

Abstract Bimolecular exciton‐quenching processes such as triplet–triplet annihilation (TTA) and triplet–polaron quenching play a central role in phosphorescent organic light‐emitting diode (PhOLED) device performance are, therefore, an essential component computational models. However, the experiments necessary to determine microscopic parameters underlying are complex interpretation of their results is not straightforward. Here, multiscale simulation protocol treat TTA presented, which...

The ionization potential, electron affinity, and cation/anion polarization energies (IP, EA, P(+), P(−)) of organic molecules determine injection barriers, charge carriers balance, doping efficiency, light outcoupling in electronics devices, such as light-emitting diodes (OLEDs). Computing IP EA isolated is a common task for quantum chemistry methods. However, once are embedded an amorphous matrix, values change, accurate predictions become challenging. Here, we present revised embedding...

Optimization of doped injection layers in state‐of‐the‐art OLEDs via experimental trial&error by tuning host‐dopant combinations/concentrations is time‐consuming and costly. We present a multiscale‐simulation approach to investigate doping on microscopic level, i.e. the impact properties performance, illustrate how apply simulations towards materials design.

Modulation of protein-protein interactions by competitive small-molecule binding emerges as a promising avenue for drug discovery. Hot spots, i.e., amino acids with important contributions to the overall interaction energy, provide useful targets within these interfaces. To avoid time-consuming mutagenesis experiments, computational alanine screening has been developed prediction hot spots based on existing structural information. Here we use all-atom free-energy force field PFF02 identify...

Development of efficient OLED devices is presently driven by experimental trial&error R&D. We developed a bottom‐up multiscale modeling approach enabling the computation device properties without use experimentally determined parameters. Researchers can identify bottlenecks, develop new materials and optimize using computer aided design.

Device‐scale computer simulations support experimental R&D in the identification of microscopic bottlenecks device performance. We present full ab‐initio computation parameters required for simulation roll‐off and quenching OLED stacks illustrate how strategies to improve design can be derived from without relying on input.

Peptide based inhibitors of protein-protein interactions are great interest in proteomics, structural biology and medicinal chemistry. Optimized can be designed by experimental approaches or computational prediction. Ideally, models adjusted to the peptide-protein complex according data obtained specific binding experiments. The chemokine CXCL8 (interleukin-8) is an interesting target for drug discovery due its role inflammatory diseases. Given available information on receptor it...

We have studied the electronic properties and charge carrier mobility of organic semiconductor tris(1-oxo-1 H -phenalen-9-olate)aluminium(III) (Al(Op) 3 ) both experimentally theoretically. estimated HOMO LUMO energy levels to be −5.93 −3.26 eV, respectively, which were close corresponding calculated values. Al(Op) was successfully evaporated onto quartz substrates clearly identified in absorption spectra solution thin film. A structured steady state fluorescence emission detected solution,...

The discovery of optimal combinations chemicals for performant devices remains a persisting challenge in OLED technology. We present digital twin approach to identify molecular properties which cause performance bottlenecks, and demonstrate the dependence device on minute details such as local electrostatic influences ionization potential.

Abstract Background Ex-vivo chemosensitivity tests that measure cell death induction may predict treatment outcome and, therefore, represent a powerful instrument for clinical decision making in cancer therapy. Such are, however, work intensive the case of DiSC-assay, require at least four days. Induction apoptosis is mode action anticancer drugs and should, result caspase activation cells targeted by Methods To determine, whether can chemosensitivity, we investigated enzyme caspase-3, key...