Quantitative predictions of biomembrane/water partition coefficients are important, as they are a key property in pharmaceutical applications and toxicological studies. Molecular dynamics (MD) simulations are used to calculate free energy profiles for different solutes in lipid bilayers. How to calculate partition coefficients from these profiles is discussed in detail and different definitions of partition coefficients are compared. Importantly, it is shown that the calculated coefficients are in quantitative agreement with experimental results. Furthermore, we compare free energy profiles from MD simulations to profiles obtained by the recent method COSMOmic, which is an extension of the conductor-like screening model for realistic solvation to micelles and biomembranes. The free energy profiles from these molecular methods are in good agreement. Additionally, solute orientations calculated with MD and COSMOmic are compared and again a good agreement is found. Four different solutes are investigated in detail: 4-ethylphenol, propanol, 5-phenylvaleric acid, and dibenz[a,h]anthracene, whereby the latter belongs to the class of polycyclic aromatic hydrocarbons. The convergence of the free energy profiles from biased MD simulations is discussed and the results are shown to be comparable to equilibrium MD simulations. For 5-phenylvaleric acid the influence of the carboxyl group dihedral angle on free energy profiles is analyzed with MD simulations.

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A new electrolyte model, which is based on the predictive thermodynamic model COSMO-RS, is presented. For this purpose, an implementation of COSMO-RS that allows the integration of multiple segment descriptors was developed. To aid in the development of the electrolyte model, a new technique is presented that allows the evaluation of the different contributions of the interaction terms of COSMO-RS to the partial molar enthalpies. General empirical interaction energy equations are introduced into the electrolyte model. They are parameterized based on a large training set of mean ionic activity coefficients as well as liquid-liquid equilibrium data close to ambient conditions. The model is shown to be capable of predicting properties of systems containing anions that were not part of the training set of the model. Furthermore, it is demonstrated that the model can also lead to satisfying predictions if compared to vaporliquid equilibrium data.

We present the development of the DSSC instrument: an ultra-high speed detector system for the new European XFEL in Hamburg. The DSSC will be able to record X-ray images with a maximum frame rate of 4.5 MHz. The system is based on a silicon pixel sensor with a DEPFET as a central amplifier structure and has detection efficiency close to 100% for X-rays from 0.5 keV up to 10 keV. The sensor will have a size of approximately 210 210 mm composed of 1024 1024 pixels with hexagonal shape. Two hundred fifty six mixed signal readout ASICs are bump-bonded to the detector. They are designed in 130 nm CMOS technology and provide full parallel readout. The signals coming from the sensor are processed by an analog filter, immediately digitized by 8-bit ADCs and locally stored in an SRAM, which is able to record at least 640 frames. In order to fit the dynamic range of about photons of 1 keV per pixel into a reasonable output signal range, achieving at the same time single 1 keV photon resolution, a non-linear characteristic is required. The proposed DEPFET provides the needed dynamic range compression at the sensor level. The most exciting and challenging property is that the single 1 keV photon resolution and the high dynamic range are accomplished within the 220 ns frame rate of the system. The key properties and the main design concepts of the different building blocks of the system are discussed. Measurements with the analog front-end of the readout ASIC and a standard DEPFET have already shown a very low noise which makes it possible to achieve the targeted single photon resolution for 1 keV photons at 4.5 MHz and also for 0.5 keV photons at half of the speed. In the paper the new experimental results obtained coupling a single pixel to an 8 8 ASIC prototype are shown. This 8 8 ASIC comprises the complete readout chain from the analog front-end to the ADC and the memory. The characterization of a newly fabricated non-linear DEPFET is presented for the first time.Index Terms-DEPFET, DSSC, silicon radiation detectors, X-ray detectors, X-ray free electron lasers.

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