Search Results - "Wichmann, Karin"

COSMO-RS predictions of logP in the SAMPL7 blind challenge by Warnau, Judith, Wichmann, Karin, Reinisch, Jens

“…We applied the COSMO-RS method to predict the partition coefficient logP between water and 1-octanol for 22 small drug like molecules within the framework of…”
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Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set by Klamt, Andreas, Eckert, Frank, Reinisch, Jens, Wichmann, Karin

“…The Conductor-Like-Screening-Model for Real Solvents (COSMO-RS) method has been used for the blind prediction of cyclohexane-water distribution coefficients…”
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A semiempirical approach to ligand-binding affinities: Dependence on the Hamiltonian and corrections by Mikulskis, Paulius, Genheden, Samuel, Wichmann, Karin, Ryde, Ulf

“…We present a combination of semiempirical quantum‐mechanical (SQM) calculations in the conductor‐like screening model with the MM/GBSA (molecular‐mechanics…”
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COSMOsim3D: 3D-Similarity and Alignment Based on COSMO Polarization Charge Densities by Thormann, Michael, Klamt, Andreas, Wichmann, Karin

“…COSMO σ-surfaces resulting from quantum chemical calculations of molecules in a simulated conductor, and their histograms, the so-called σ-profiles, are widely…”
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COSMO sar3D : Molecular Field Analysis Based on Local COSMO σ-Profiles by Klamt, Andreas, Thormann, Michael, Wichmann, Karin, Tosco, Paolo

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COSMOsar3D: Molecular Field Analysis Based on Local COSMO σ‑Profiles by Klamt, Andreas, Thormann, Michael, Wichmann, Karin, Tosco, Paolo

“…The COSMO surface polarization charge density σ resulting from quantum chemical calculations combined with a virtual conductor embedding has been widely proven…”
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The Significance of π Interactions in Group 11 Complexes with N-Heterocyclic Carbenes by Nemcsok, Denes, Wichmann, Karin, Frenking, Gernot

“…The nature of the chemical bond in mixed carbene−halogen complexes (1)TMX (X = F−I) and bis(carbene) complexes (1)2TM+ of group 11 metals (TM = Cu, Ag, Au)…”
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COSMO sim3D : 3D-Similarity and Alignment Based on COSMO Polarization Charge Densities by Thormann, Michael, Klamt, Andreas, Wichmann, Karin

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Prediction of blood-brain partitioning and human serum albumin binding based on COSMO-RS sigma-moments by Wichmann, Karin, Diedenhofen, Michael, Klamt, Andreas

“…Models for the prediction of blood-brain partitioning (logBB) and human serum albumin binding (logK(HSA)) of neutral molecules were developed using the set of…”
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Towards a rigorously defined quantum chemical analysis of the chemical bond in donor–acceptor complexes by Frenking, Gernot, Wichmann, Karin, Fröhlich, Nikolaus, Loschen, Christoph, Lein, Matthias, Frunzke, Jan, Rayón, Vı́ctor M

“…The results of an energy decomposition analysis of various classes of donor–acceptor complexes of transition metals and main-group elements are discussed. It…”
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COSMOsar3D: Molecular Field Analysis Based on Local COSMO [sigma]-Profiles by Klamt, Andreas, Thormann, Michael, Wichmann, Karin, Tosco, Paolo

“…The COSMO surface polarization charge density ... resulting from quantum chemical calculations combined with a virtual conductor embedding has been widely…”
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Nature of the Metal−Ligand Bond in M(CO)5PX3 Complexes (M = Cr, Mo, W; X = H, Me, F, Cl):  Synthesis, Molecular Structure, and Quantum-Chemical Calculations by Frenking, Gernot, Wichmann, Karin, Fröhlich, Nikolaus, Grobe, Joseph, Golla, Winfried, Van, Duc Le, Krebs, Bernt, Läge, Mechtild

“…The syntheses of the phosphane complexes M(CO)5PH3 (M = Mo, W), W(CO)5PD3, and W(CO)5PF3 and the results of X-ray structure analyses of W(CO)5PH3 and…”
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COSMOsim3D for drug-similarity, alignment, and molecular field analysis by Klamt, Andreas, Wichmann, Karin, Thormann, Michael

“…Doc number: P18…”
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Prediction of Blood-Βrain Partitioning and Human Serum Albumin Binding Based on COSMO-RS σ-Moments by Wichmann, Karin, Diedenhofen, Michael, Klamt, Andreas

“…Models for the prediction of blood-brain partitioning (logBB) and human serum albumin binding (logK(HSA)) of neutral molecules were developed using the set of…”
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Prediction of Blood-Brain Partitioning and Human Serum Albumin Binding Based on COSMO-RS [sigma]-Moments by Wichmann, Karin, Diedenhofen, Michael, Klamt, Andreas

“…Models for the prediction of blood-brain partitioning (logBB) and human serum albumin binding (logK (HSA)) of neutral molecules were developed using the set of…”
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Trends in Inversion Barriers IV. The Group 15 Analogous of Pyrrole by Pelzer, Silke, Wichmann, Karin, Wesendrup, Ralf, Schwerdtfeger, Peter

“…The inversion process of pyrrole, phosphole, arsole, stibole, and bismole is analyzed in detail by using ab initio and density functional techniques. The…”
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Nature of the Metal−Ligand Bond in M(CO) 5 PX 3 Complexes (M = Cr, Mo, W; X = H, Me, F, Cl):  Synthesis, Molecular Structure, and Quantum-Chemical Calculations by Frenking, Gernot, Wichmann, Karin, Fröhlich, Nikolaus, Grobe, Joseph, Golla, Winfried, Van, Duc Le, Krebs, Bernt, Läge, Mechtild

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