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Gerhard König
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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
G König, PS Hudson, S Boresch, HL Woodcock
Journal of chemical theory and computation 10 (4), 1406-1419, 2014
1312014
Synthesis and structure activity relationships of novel small molecule cathepsin D inhibitors
J Dumas, D Brittelli, J Chen, B Dixon, H Hatoum-Mokdad, G König, ...
Bioorganic & medicinal chemistry letters 9 (17), 2531-2536, 1999
1201999
Calculations of solvation free energy through energy reweighting from molecular mechanics to quantum mechanics
X Jia, M Wang, Y Shao, G Konig, BR Brooks, JZH Zhang, Y Mei
Journal of chemical theory and computation 12 (2), 499-511, 2016
862016
Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4
G König, FC Pickard, Y Mei, BR Brooks
Journal of computer-aided molecular design 28, 245-257, 2014
782014
Non‐Boltzmann sampling and Bennett's acceptance ratio method: how to profit from bending the rules
G König, S Boresch
Journal of computational chemistry 32 (6), 1082-1090, 2011
752011
Absolute hydration free energies of blocked amino acids: implications for protein solvation and stability
G König, S Bruckner, S Boresch
Biophysical Journal 104 (2), 453-462, 2013
692013
Hydration free energies of amino acids: why side chain analog data are not enough
G König, S Boresch
The Journal of Physical Chemistry B 113 (26), 8967-8974, 2009
662009
Sourcing thermotolerant poly (ethylene terephthalate) hydrolase scaffolds from natural diversity
E Erickson, JE Gado, L Avilán, F Bratti, RK Brizendine, PA Cox, R Gill, ...
Nature communications 13 (1), 7850, 2022
582022
Comparative performance of PETase as a function of reaction conditions, substrate properties, and product accumulation
E Erickson, TJ Shakespeare, F Bratti, BL Buss, R Graham, MKA Hawkins, ...
ChemSusChem 15 (1), e202101932, 2022
582022
Comparison of methods to reweight from classical molecular simulations to QM/MM potentials
EC Dybeck, G Konig, BR Brooks, MR Shirts
Journal of chemical theory and computation 12 (4), 1466-1480, 2016
512016
On the convergence of multi-scale free energy simulations
G König, BR Brooks, W Thiel, DM York
Molecular simulation 44 (13-14), 1062-1081, 2018
492018
Computation of hydration free energies using the multiple environment single system quantum mechanical/molecular mechanical method
G König, Y Mei, FC Pickard IV, AC Simmonett, BT Miller, JM Herbert, ...
Journal of chemical theory and computation 12 (1), 332-344, 2016
482016
Unorthodox uses of Bennett's acceptance ratio method
G König, S Bruckner, S Boresch
Journal of computational chemistry 30 (11), 1712-1718, 2009
442009
Correcting for the free energy costs of bond or angle constraints in molecular dynamics simulations
G König, BR Brooks
Biochimica et Biophysica Acta (BBA)-General Subjects 1850 (5), 932-943, 2015
422015
A comparison of QM/MM simulations with and without the Drude oscillator model based on hydration free energies of simple solutes
G König, FC Pickard IV, J Huang, W Thiel, AD MacKerell Jr, BR Brooks, ...
Molecules 23 (10), 2695, 2018
382018
Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections
FC Pickard, G König, F Tofoleanu, J Lee, AC Simmonett, Y Shao, ...
Journal of Computer-Aided Molecular Design 30, 1087-1100, 2016
352016
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 …
G König, FC Pickard, J Huang, AC Simmonett, F Tofoleanu, J Lee, ...
Journal of computer-aided molecular design 30, 989-1006, 2016
352016
Predicting binding affinities of host-guest systems in the SAMPL3 blind challenge: the performance of relative free energy calculations
G König, BR Brooks
Journal of computer-aided molecular design 26, 543-550, 2012
342012
1-butanol as a solvent for efficient extraction of polar compounds from aqueous medium: Theoretical and practical aspects
G König, MT Reetz, W Thiel
The Journal of Physical Chemistry B 122 (27), 6975-6988, 2018
292018
Effect of flexibility, lipophilicity, and the location of polar residues on the passive membrane permeability of a series of cyclic decapeptides
S Wang, G Konig, HJ Roth, M Fouché, S Rodde, S Riniker
Journal of medicinal chemistry 64 (17), 12761-12773, 2021
282021
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