منابع مشابه
Predicting pKa for proteins using COSMO-RS
We have used the COSMO-RS implicit solvation method to calculate the equilibrium constants, pKa, for deprotonation of the acidic residues of the ovomucoid inhibitor protein, OMTKY3. The root mean square error for comparison with experimental data is only 0.5 pH units and the maximum error 0.8 pH units. The results show that the accuracy of pKa prediction using COSMO-RS is as good for large biom...
متن کاملDistillation Simulation with Cosmo-rs
COSMO-RS is a novel and efficient method for the a-priori prediction of thermodynamic properties of mixtures. It is based on unimolecular quantum chemical calculations that provide the necessary information for the evaluation of molecular interactions in liquids. Thus, the method provides an alternative to group contribution methods such us UNIFAC for the true prediction of activity coefficient...
متن کاملThe β-cyclodextrin/benzene complex and its hydrogen bonds – a theoretical study using molecular dynamics, quantum mechanics and COSMO-RS
Four highly ordered hydrogen-bonded models of β-cyclodextrin (β-CD) and its inclusion complex with benzene were investigated by three different theoretical methods: classical quantum mechanics (QM) on AM1 and on the BP/TZVP-DISP3 level of approximation, and thirdly by classical molecular dynamics simulations (MD) at different temperatures (120 K and 273 to 300 K). The hydrogen bonds at the larg...
متن کاملPrediction of environmental parameters of polycyclic aromatic hydrocarbons with COSMO-RS.
The methodology for the prediction of properties of environmental relevance of polycyclic aromatic hydrocarbons based on the conductor-like screening model for real solvents (COSMO-RS/COSMOtherm) is presented and evaluated, with a special focus on the aqueous solubility of polycyclic aromatic hydrocarbons and related aromatic hydrocarbons (PAHs). It is shown that the solubility predictions as w...
متن کاملSolvent-screening and co-crystal screening for drug development with COSMO-RS
Bringing active pharmaceutical or agrochemical ingredients (APIs) in solution often is the most demanding step in pharmaceutical and agrochemical development. The COSMO-RS method, which has been originally developed by the author during his 12 years at Bayer, is a unique combination of quantum chemical information and liquid phase thermodynamics and currently is proven to be the most accurate m...
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ژورنال
عنوان ژورنال: PeerJ
سال: 2013
ISSN: 2167-8359
DOI: 10.7717/peerj.198