Michael Diedenhofen

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Longitudinal studies on brain pathology and assessment of therapeutic strategies rely on a fully mature adult brain to exclude confounds of cerebral developmental changes. Thus, knowledge about onset of adulthood is indispensable for discrimination of developmental phase and adulthood. We have performed a high-resolution longitudinal MRI study at 11.7T of(More)
The COSMO-RS method, a combination of the quantum chemical dielectric continuum solvation model COSMO with COSMO-RS, a statistical thermodynamics treatment of surface interactions, simulations, has been used for the direct, blind prediction of free energies of hydration within the SAMPL challenge. Straight application of the latest version of the COSMOtherm(More)
The COSMO-RS method has been used for the prediction of free energies of hydration on the dataset of 36 chlorinated ethanes, biphenyls and dioxins considered in the SAMPL3 challenge. Straight application of the latest version of the COSMOtherm software yields an overall predictive accuracy of 1.05 kcal/mol (RMSE). The predictions for the chlorinated ethanes(More)
The COSMO-RS method, a combination of the quantum chemical dielectric continuum solvation model COSMO with a COSMO based statistical thermodynamics of surface interactions, has been used in its COSMOtherm implementation for the direct, blind prediction of tautomeric equilibria within the SAMPL2 challenge. Since the quantum chemical level underlying(More)
PURPOSE Inhibition of angiogenesis has shown clinical success in patients with cancer. Thus, imaging approaches that allow for the identification of angiogenic tumors and the detection of response to anti-angiogenic treatment are of high clinical relevance. EXPERIMENTAL DESIGN We established an in vivo magnetic resonance imaging (MRI) approach that allows(More)
The COSMO-RS method, a combination of the quantum chemical dielectric continuum solvation model COSMO with a statistical thermodynamics treatment for realistic solvation simulations, has been used for the prediction of pK(a) values in acetonitrile. For a variety of 93 organic acids, the directly calculated values of the free energies of dissociation in(More)
Stroke is a leading cause of death and disability worldwide with no treatment for the chronic phase available. Interestingly, an endogenous repair program comprising inflammation and neurogenesis is known to modulate stroke outcome. Several studies have shown that neurogenesis decreases with age but the therapeutic importance of endogenous neurogenesis for(More)
While transplantation represents a key tool for assessing in vivo functionality of neural stem cells and their suitability for neural repair, little is known about the integration of grafted neurons into the host brain circuitry. Rabies virus-based retrograde tracing has developed into a powerful approach for visualizing synaptically connected neurons.(More)
We present thermocalc, a Perl module to perform the automated calculation of atomization energies and heats of formation for lists of molecules. The methods used are based on density functional theory and second-order perturbation theory to ensure that data sets of medium sized to large molecules can be run at reasonable throughput rates. The quantum(More)