| 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 | 139 | 2014 |
| 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 | 116 | 2022 |
| 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 | 93 | 2022 |
| 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 | 87 | 2016 |
| 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 | 83 | 2014 |
| 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 | 76 | 2011 |
| 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 | 71 | 2013 |
| 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 | 71 | 2009 |
| 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 | 54 | 2018 |
| 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 | 52 | 2016 |
| 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 | 52 | 2016 |
| 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 | 45 | 2015 |
| Unorthodox uses of Bennett's acceptance ratio method G König, S Bruckner, S Boresch Journal of computational chemistry 30 (11), 1712-1718, 2009 | 45 | 2009 |
| 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 | 44 | 2018 |
| 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 | 38 | 2018 |
| 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 | 37 | 2021 |
| 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 | 37 | 2016 |
| Concentration‐Dependent Inhibition of Mesophilic PETases on Poly (ethylene terephthalate) Can Be Eliminated by Enzyme Engineering L Avilan, BR Lichtenstein, G König, M Zahn, MD Allen, L Oliveira, M Clark, ... ChemSusChem 16 (8), e202202277, 2023 | 36 | 2023 |
| 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 | 36 | 2016 |
| 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 | 35 | 2012 |
