Gerhard König
Title
Cited by
Cited by
Year
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
1122014
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
752016
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
692011
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 (3), 245-257, 2014
662014
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
602013
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
602009
Unorthodox uses of Bennett's acceptance ratio method
G König, S Bruckner, S Boresch
Journal of computational chemistry 30 (11), 1712-1718, 2009
392009
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
372016
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
362016
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
362015
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
342018
Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pKa corrections
FC Pickard, G König, F Tofoleanu, J Lee, AC Simmonett, Y Shao, ...
Journal of computer-aided molecular design 30 (11), 1087-1100, 2016
302016
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 (5), 543-550, 2012
282012
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, J Huang, W Thiel, AD MacKerell, BR Brooks, ...
Molecules 23 (10), 2695, 2018
242018
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 (11), 989-1006, 2016
212016
Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. estimation of polarization energies
AJ Sodt, Y Mei, G König, P Tao, RP Steele, BR Brooks, Y Shao
The Journal of Physical Chemistry A 119 (9), 1511-1523, 2015
202015
An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations
FC Pickard IV, G König, AC Simmonett, Y Shao, BR Brooks
Bioorganic & medicinal chemistry 24 (20), 4988-4997, 2016
172016
Enhanced sampling in free energy calculations: combining SGLD with the Bennett’s acceptance ratio and enveloping distribution sampling methods
G König, BT Miller, S Boresch, X Wu, BR Brooks
Journal of chemical theory and computation 8 (10), 3650-3662, 2012
172012
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
132018
An estimation of hybrid quantum mechanical molecular mechanical polarization energies for small molecules using polarizable force-field approaches
J Huang, Y Mei, G König, AC Simmonett, FC Pickard IV, Q Wu, LP Wang, ...
Journal of chemical theory and computation 13 (2), 679-695, 2017
122017
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Articles 1–20