Rapid yet accurate pKa prediction for druglike molecules is a key challenge in computational chemistry. This study uses PM6-DH+/COSMO, PM6/COSMO, PM7/COSMO, PM3/COSMO, AM1/COSMO, PM3/SMD, AM1/SMD, and DFTB3/SMD to predict the pKa values of 53 amine groups in 48 druglike compounds. The approach uses an isodesmic reaction where the pKa value is computed relative to a chemically related reference ...

In their perspective ‘‘Computational studies on organic reactivity in ionic liquids’’ Chiappe and Pomelli have written a short paragraph excluding COSMO-RS as a potential method for estimating reaction thermodynamics in ionic liquids. They write: ‘‘COSMO-RS, a model based on a simplified version of the polarizable continuummodel, which is strongly parameterized, has been used to estimate the th...

Methods CosMo was implemented on a Philips 1.5T CMR system to prospectively acquire high resolution undersampled k-space LGE. The inner 10% of k-space is acquired within a 7 mm gating window. The rest of k-space is acquired without gating to finish the scan in a fixed time. Retrospectively, the k-space data acquired outside the gating window is discarded to generate the undersampled k-space. Th...

The knowledge of the phase equilibrium refrigerant mixtures is crucial for optimization production processes molecules, and design energetic systems (heat pumps, Organic Rankine Cycles, …). In this work, different predictive thermodynamic models (COSMO-RS COSMO-SAC-dsp) have been used to determine behavior refrigerants involving alkanes, fluorinated chlorinated compounds. COSMO-RS model leads r...

The SUCcESS package implements the CTCM model (particularly logistic regression model) proposed by Shim and Keleş (2008) for integrating quantitative information into motif finding as well as its extension to use multiple data sources at a time (e.g., ChIP-seq, nucleosome occupancy, or conservation score). We implemented them as an extended module for cosmo, developed by Bembom et al. (2007), i...

Water solubility values for 27 nitro compounds with experimentally measured values were computed using the conductor-like screening model for real solvent (COSMO-RS) based on the density functional theory and COSMO technique. We have found that the accuracy of the COSMO-RS approach for prediction of water solubility of liquid nitro compounds is impressively high (the errors are lower than 0.1 L...

collaboration with Consortium for Small Scale Modeling (COSMO) are aimed at developing new conservative dynamical core for next generation operational weather prediction model. Within the frames of the project a new prototype model has been developed. The dynamical core of the model is based on anelastic set of equation and numerics adopted from the EULAG model. An employment of EULAG allowed t...

The new X-band SAR missions provide SAR images characterized by a much higher resolution, opening new possibilities for SAR interferometry. Thanks to the high resolution it is expected to find a larger number of coherent points or persistent scatterers per unit area, resulting in more detailed and accurate measurements by means of SAR differential interferometry techniques. Among the other char...

Recently, a two-step biodiesel production process which uses short-chain alcohols at supercritical conditions has been proposed. In addition, literature reports suggest that the COSMO-SAC thermodynamic model is a suitable alternative for the prediction of VLE for supercritical methanol/methyl esters mixtures. Thus, in this work a simulation study of the two-step supercritical method for the pro...