List of works - Gerhard König

1-Butanol as a Solvent for Efficient Extraction of Polar Compounds from Aqueous Medium: Theoretical and Practical Aspects

scientific article published on 02 July 2018

A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes

scientific article published on 19 October 2018

Absolute binding free energies for octa-acids and guests in SAMPL5 : Evaluating binding free energies for octa-acid and guest complexes in the SAMPL5 blind challenge.

scientific article published on 30 September 2016

Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge.

scientific article published on 27 September 2016

Absolute hydration free energies of blocked amino acids: implications for protein solvation and stability

scientific article published on January 2013

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.

scientific article published on 12 January 2017

An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations

scientific article published on 22 August 2016

Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections

scientific article published on 19 September 2016

Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge

scientific article published on 30 August 2016

Calculations of Solvation Free Energy through Energy Reweighting from Molecular Mechanics to Quantum Mechanics

scientific article published on 5 January 2016

Comparison of Methods To Reweight from Classical Molecular Simulations to QM/MM Potentials

scientific article published on 23 March 2016

Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method

scientific article published on 23 November 2015

Computing eigenvectors of block tridiagonal matrices based on twisted block factorizations.

scientific article

Computing the Free Energy along a Reaction Coordinate Using Rigid Body Dynamics

scientific article published on 15 August 2014

Correcting for the free energy costs of bond or angle constraints in molecular dynamics simulations

scientific article

Efficient Alchemical Intermediate States in Free Energy Calculations Using λ-Enveloping Distribution Sampling

scientific article published on 06 September 2021

Enhanced Sampling in Free Energy Calculations: Combining SGLD with the Bennett’s Acceptance Ratio and Enveloping Distribution Sampling Methods

scientific article published on 03 July 2012

Hydration free energies of amino acids: why side chain analog data are not enough

scientific article

Hydrophobic moments as physicochemical descriptors in structure-activity relationship studies of P-glycoprotein inhibitors

Mechanistic details of the actinobacterial lyase-catalyzed degradation reaction of 2-hydroxyisobutyryl-CoA

scientific article published on 22 December 2021

Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies

scientific article published on 30 October 2014

Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes

scientific article published on 11 February 2014

Non‐Boltzmann sampling and Bennett's acceptance ratio method: How to profit from bending the rules ⬇️

scientific article published on November 4, 2010

On the convergence of multi-scale free energy simulations

scientific article published on 30 May 2018

On the faithfulness of molecular mechanics representations of proteins towards quantum-mechanical energy surfaces

scientific article published on 16 October 2020

Overcoming Orthogonal Barriers in Alchemical Free Energy Calculations: On the Relative Merits of λ-Variations, λ-Extrapolations, and Biasing

scientific article published on 27 February 2020

Predicting binding affinities of host-guest systems in the SAMPL3 blind challenge: the performance of relative free energy calculations

scientific article published on 24 December 2011

Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4

scientific article

List of works by Gerhard König

1-Butanol as a Solvent for Efficient Extraction of Polar Compounds from Aqueous Medium: Theoretical and Practical Aspects

A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes

Absolute binding free energies for octa-acids and guests in SAMPL5 : Evaluating binding free energies for octa-acid and guest complexes in the SAMPL5 blind challenge.

Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge.

Absolute hydration free energies of blocked amino acids: implications for protein solvation and stability

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.

An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations

Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections

Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge

Calculations of Solvation Free Energy through Energy Reweighting from Molecular Mechanics to Quantum Mechanics

Comparison of Methods To Reweight from Classical Molecular Simulations to QM/MM Potentials

Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method

Computing eigenvectors of block tridiagonal matrices based on twisted block factorizations.

Computing the Free Energy along a Reaction Coordinate Using Rigid Body Dynamics

Correcting for the free energy costs of bond or angle constraints in molecular dynamics simulations

Efficient Alchemical Intermediate States in Free Energy Calculations Using λ-Enveloping Distribution Sampling

Enhanced Sampling in Free Energy Calculations: Combining SGLD with the Bennett’s Acceptance Ratio and Enveloping Distribution Sampling Methods

Hydration free energies of amino acids: why side chain analog data are not enough

Hydrophobic moments as physicochemical descriptors in structure-activity relationship studies of P-glycoprotein inhibitors

Mechanistic details of the actinobacterial lyase-catalyzed degradation reaction of 2-hydroxyisobutyryl-CoA

Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies

Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes

Non‐Boltzmann sampling and Bennett's acceptance ratio method: How to profit from bending the rules ⬇️

On the convergence of multi-scale free energy simulations

On the faithfulness of molecular mechanics representations of proteins towards quantum-mechanical energy surfaces

Overcoming Orthogonal Barriers in Alchemical Free Energy Calculations: On the Relative Merits of λ-Variations, λ-Extrapolations, and Biasing

Predicting binding affinities of host-guest systems in the SAMPL3 blind challenge: the performance of relative free energy calculations

Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4

Unorthodox uses of Bennett's acceptance ratio method