Karin Wichmann

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The COSMO surface polarization charge density σ resulting from quantum chemical calculations combined with a virtual conductor embedding has been widely proven to be a very suitable descriptor for the quantification of interactions of molecules in liquids. In a preceding paper, grid-based local histograms of σ have been introduced in the COSMOsim3D method,(More)
We present a combination of semiempirical quantum-mechanical (SQM) calculations in the conductor-like screening model with the MM/GBSA (molecular-mechanics with generalized Born and surface-area solvation) method for ligand-binding affinity calculations. We test three SQM Hamiltonians, AM1, RM1, and PM6, as well as hydrogen-bond corrections and two(More)
By the practical success of the COSMO-RS fluid phase thermodynamics model [1,2] in many areas of chemistry , the COSMO polarization charge densities s have been proven to be excellent descriptors for the quantifi-cation of the most important kinds of molecular interactions in the liquid phase, as polar interactions, hydrogen bonding and hydrophobicity. In(More)
COSMO σ-surfaces resulting from quantum chemical calculations of molecules in a simulated conductor, and their histograms, the so-called σ-profiles, are widely proven to provide a very suitable and almost complete basis for the description of molecular interactions in condensed systems. The COSMOsim method therefore introduced a global measure of molecular(More)
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