Výsledky vyhledávání - "K. Friedemann"

Quantum–mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?

Autor: Nicolas Tielker, Stefan M. Kast, Lukas Eberlein, Gerhard Hessler, K. Friedemann Schmidt, Stefan Güssregen

Publikováno v: Journal of Computer-Aided Molecular Design

Joint academic–industrial projects supporting drug discovery are frequently pursued to deploy and benchmark cutting-edge methodical developments from academia in a real-world industrial environment at different scales. The dimensionality of tasks r

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The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane–water log D

Autor: Nicolas Tielker, K. Friedemann Schmidt, Thomas Kloss, Jochen Heil, Sebastian Ehrhart, Stefan M. Kast, Daniel Tomazic, Stefan Güssregen

Publikováno v: Journal of Computer-Aided Molecular Design. 30:1035-1044

We predict cyclohexane–water distribution coefficients (log D 7.4) for drug-like molecules taken from the SAMPL5 blind prediction challenge by the “embedded cluster reference interaction site model” (EC-RISM) integral equation theory. This task

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https://doi.org/10.1007/s10822-016-9939-7

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Quantum–mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?

Autor: Tielker, Nicolas, Eberlein, Lukas, Hessler, Gerhard, Schmidt, K. Friedemann, Güssregen, Stefan, Kast, Stefan M.

Publikováno v: Journal of Computer-Aided Molecular Design; Apr2021, Vol. 35 Issue 4, p453-472, 20p

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3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions

Autor: Timothy Clark, Stefan Güssregen, Marco Müller, Hans Matter, Gerhard Hessler, K. Friedemann Schmidt

Publikováno v: Journal of Chemical Information and Modeling. 52:2441-2453

Current 3D-QSAR methods such as CoMFA or CoMSIA make use of classical force-field approaches for calculating molecular fields. Thus, they can not adequately account for noncovalent interactions involving halogen atoms like halogen bonds or halogen-π

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https://doi.org/10.1021/ci300253z

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Hybrid Integral Equation/Monte Carlo Approach to Complexation Thermodynamics

Autor: Stefan M. Kast, K. Friedemann Schmidt

Publikováno v: The Journal of Physical Chemistry B. 106:6289-6297

A new method for the rapid calculation of complexation free energy surfaces (FES) in solution is presented. The Monte Carlo (MC) simulation technique for solute−solute statistics is combined with the reference interaction site model (RISM) integral

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https://doi.org/10.1021/jp020495+

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[Untitled]

Autor: K. Friedemann Schmidt, Jürgen Brickmann, Robert Jäger, Bernd Schilling

Publikováno v: Journal of Computer-Aided Molecular Design. 14:631-646

A method for the localization, the quantification, and the analysis of hydrophobicity of a molecule or a molecular fragment is presented. It is shown that the free energy of solvation for a molecule or the transfer free energy from one solvent to ano

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https://doi.org/10.1023/a:1008181611372

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Medium-term results of the operative treatment of patellar dislocation by the Insall method of proximal realignment

Autor: Harald Tscherne, K. Friedemann, Johannes Zeichen, Philipp Lobenhoffer, Ulrich Bosch

Publikováno v: Der Unfallchirurg. 101:446-453

Between 1984 and 1991, 57 patients with diagnosis of an acute or recurrent patellar dislocation were treated operatively using proximal realignment with vastus medialis transfer and lateral release (Insall operation). A total of 45 patients (15 with

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e3746eff638584ad8a4a0d7eb828d329
https://doi.org/10.1007/s001130050294

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