Gerhard König

发表

Computation of eigenvectors of block tridiagonal matrices based on twisted factorizations

Gerhard König, 2009 .

Simulation and the Problem of Simplification

Gerhard König, 2013 .

Rational prioritization strategy allows the design of macrolide derivatives that overcome antibiotic resistance

A. Bashan, A. Yonath, P. Sokkar, 2021, Proceedings of the National Academy of Sciences.

Effect of Flexibility, Lipophilicity, and the Location of Polar Residues on the Passive Membrane Permeability of a Series of Cyclic Decapeptides.

H. Roth, S. Riniker, Shuzhe Wang, 2021, Journal of medicinal chemistry.

Testing and Optimizing the Drude Polarizable Force Field for Blocked Amino Acids Based on High-Level Quantum-Mechanical Energy Surfaces

Gerhard König, Jinfeng Chen, 2022, Journal of Computational Biophysics and Chemistry.

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

Andrew C Simmonett, Bernard R Brooks, Gerhard König, 2016, Bioorganic & medicinal chemistry.

Comparative performance of PETase as a function of reaction conditions, substrate properties, and product accumulation.

G. Beckham, J. McGeehan, William E. Michener, 2021, ChemSusChem.

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

Gerhard König, Phillip S. Hudson, Stefan Boresch, 2014, Journal of chemical theory and computation.

Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Calculations. 1. Estimation of Polarization Energies

Ye Mei, Bernard R. Brooks, Gerhard König, 2014, The journal of physical chemistry. A.

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

Gerhard König, Sereina Riniker, S. Riniker, 2020, Interface Focus.

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

Alexander D. MacKerell, Bernard R Brooks, Walter Thiel, 2018, Molecules.

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

Bernard R. Brooks, Gerhard König, Yihan Shao, 2014, Journal of chemical theory and computation.

Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure

Emília P. Barros, E. P. Barros, S. Riniker, 2022, Journal of Computer-Aided Molecular Design.

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

P. Hünenberger, S. Riniker, Gerhard König, 2021, Journal of chemical theory and computation.

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

Chaok Seok, Bernard R. Brooks, Juyong Lee, 2016, Journal of Computer-Aided Molecular Design.

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

Bernard R Brooks, Xiongwu Wu, Benjamin T. Miller, 2012, Journal of chemical theory and computation.

Absolute binding free energies for octa-acids and guests in SAMPL5

Chaok Seok, Bernard R. Brooks, Juyong Lee, 2016, Journal of Computer-Aided Molecular Design.

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

Andrew C Simmonett, Bernard R Brooks, Ye Mei, 2016, Journal of chemical theory and computation.

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

Ye Mei, Bernard R. Brooks, Gerhard König, 2014, Journal of Computer-Aided Molecular Design.

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

Bernard R Brooks, Ye Mei, John Z H Zhang, 2016, Journal of chemical theory and computation.

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

Alexander D. MacKerell, Andrew C Simmonett, Bernard R Brooks, 2017, Journal of chemical theory and computation.

Unorthodox uses of Bennett's acceptance ratio method

Stefan Bruckner, Gerhard König, Stefan Boresch, 2009, J. Comput. Chem..

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

Gerhard König, Stefan Boresch, S. Boresch, 2013, Biophysical journal.

Computing eigenvectors of block tridiagonal matrices based on twisted block factorizations

Wilfried N. Gansterer, Gerhard König, Michael Moldaschl, 2012, J. Comput. Appl. Math..

On twisted factorizations of block tridiagonal matrices

Wilfried N. Gansterer, Gerhard König, W. Gansterer, 2010, ICCS.

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

Gerhard König, Stefan Boresch, S. Boresch, 2009, The journal of physical chemistry. B.

On the convergence of multi-scale free energy simulations

Bernard R Brooks, Walter Thiel, Gerhard König, 2018, Molecular simulation.

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

Bernard R. Brooks, Juyong Lee, Walter Thiel, 2016, Journal of Computer-Aided Molecular Design.

Simulation and the Problem of Simplification

Gerhard König, 2012, Philosophy & Technology.

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

Gerhard König, Stefan Boresch, S. Boresch, 2011, J. Comput. Chem..

Comparative Performance of PETase as a Function of Reaction Conditions, Substrate Properties, and Product Accumulation.

G. Beckham, J. McGeehan, William E. Michener, 2021, ChemSusChem.

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

Bernard R. Brooks, Juyong Lee, Gerhard König, 2016, Journal of Computer-Aided Molecular Design.