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Gerhard König

Showing results (1-10 of 44) with videos related to

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Interface Focus|November 13, 2020
On the faithfulness of molecular mechanics representations of proteins towards quantum-mechanical energy surfacesGerhard König, Sereina Riniker
The Journal of Physical Chemistry. B|June 11, 2009
Hydration free energies of amino acids: why side chain analog data are not enoughGerhard König, Stefan Boresch
Journal of Computational Chemistry|March 10, 2011
Non-Boltzmann sampling and Bennett's acceptance ratio method: how to profit from bending the rulesGerhard König, Stefan Boresch
Biochimica Et Biophysica Acta|September 15, 2014
Correcting for the free energy costs of bond or angle constraints in molecular dynamics simulationsGerhard König, Bernard R Brooks
Journal of Computer-Aided Molecular Design|December 27, 2011
Predicting binding affinities of host-guest systems in the SAMPL3 blind challenge: the performance of relative free energy calculationsGerhard König, Bernard R Brooks
Biophysical Journal|February 28, 2013
Absolute hydration free energies of blocked amino acids: implications for protein solvation and stabilityGerhard König, Stefan Bruckner, Stefan Boresch
Journal of Computational Chemistry|April 18, 2009
Unorthodox uses of Bennett's acceptance ratio methodGerhard König, Stefan Bruckner, Stefan Boresch
Journal of Computational and Applied Mathematics|March 9, 2013
Computing eigenvectors of block tridiagonal matrices based on twisted block factorizationsGerhard König, Michael Moldaschl, Wilfried N Gansterer
The Journal of Physical Chemistry. B|June 14, 2018
1-Butanol as a Solvent for Efficient Extraction of Polar Compounds from Aqueous Medium: Theoretical and Practical AspectsGerhard König, Manfred T Reetz, Walter Thiel
Journal of Chemical Theory and Computation|January 30, 2020
Overcoming Orthogonal Barriers in Alchemical Free Energy Calculations: On the Relative Merits of λ-Variations, λ-Extrapolations, and BiasingDavid F Hahn, Gerhard König, Philippe H Hünenberger
Pageof 5

Showing results (1-10 of 44) with videos related to

Sort By:
Pageof 5
Interface Focus|November 13, 2020
On the faithfulness of molecular mechanics representations of proteins towards quantum-mechanical energy surfacesGerhard König, Sereina Riniker
The Journal of Physical Chemistry. B|June 11, 2009
Hydration free energies of amino acids: why side chain analog data are not enoughGerhard König, Stefan Boresch
Journal of Computational Chemistry|March 10, 2011
Non-Boltzmann sampling and Bennett's acceptance ratio method: how to profit from bending the rulesGerhard König, Stefan Boresch
Biochimica Et Biophysica Acta|September 15, 2014
Correcting for the free energy costs of bond or angle constraints in molecular dynamics simulationsGerhard König, Bernard R Brooks
Journal of Computer-Aided Molecular Design|December 27, 2011
Predicting binding affinities of host-guest systems in the SAMPL3 blind challenge: the performance of relative free energy calculationsGerhard König, Bernard R Brooks
Biophysical Journal|February 28, 2013
Absolute hydration free energies of blocked amino acids: implications for protein solvation and stabilityGerhard König, Stefan Bruckner, Stefan Boresch
Journal of Computational Chemistry|April 18, 2009
Unorthodox uses of Bennett's acceptance ratio methodGerhard König, Stefan Bruckner, Stefan Boresch
Journal of Computational and Applied Mathematics|March 9, 2013
Computing eigenvectors of block tridiagonal matrices based on twisted block factorizationsGerhard König, Michael Moldaschl, Wilfried N Gansterer
The Journal of Physical Chemistry. B|June 14, 2018
1-Butanol as a Solvent for Efficient Extraction of Polar Compounds from Aqueous Medium: Theoretical and Practical AspectsGerhard König, Manfred T Reetz, Walter Thiel
Journal of Chemical Theory and Computation|January 30, 2020
Overcoming Orthogonal Barriers in Alchemical Free Energy Calculations: On the Relative Merits of λ-Variations, λ-Extrapolations, and BiasingDavid F Hahn, Gerhard König, Philippe H Hünenberger
Pageof 5