König G - Search Results

1

Non-Boltzmann sampling and Bennett's acceptance ratio method: how to profit from bending the rules.

König G, Boresch S. König G, et al. J Comput Chem. 2011 Apr 30;32(6):1082-90. doi: 10.1002/jcc.21687. Epub 2010 Nov 4. J Comput Chem. 2011. PMID: 21387335

2

Unorthodox uses of Bennett's acceptance ratio method.

König G, Bruckner S, Boresch S. König G, et al. J Comput Chem. 2009 Aug;30(11):1712-8. doi: 10.1002/jcc.21255. J Comput Chem. 2009. PMID: 19373838

3

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.

König G, Hudson PS, Boresch S, Woodcock HL. König G, et al. J Chem Theory Comput. 2014 Apr 8;10(4):1406-1419. doi: 10.1021/ct401118k. Epub 2014 Feb 11. J Chem Theory Comput. 2014. PMID: 24803863 Free PMC article.

4

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

König G, Miller BT, Boresch S, Wu X, Brooks BR. König G, et al. J Chem Theory Comput. 2012 Oct 9;8(10):3650-62. doi: 10.1021/ct300116r. Epub 2012 Jul 3. J Chem Theory Comput. 2012. PMID: 26593010 Free PMC article.

5

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

König G, Boresch S. König G, et al. J Phys Chem B. 2009 Jul 2;113(26):8967-74. doi: 10.1021/jp902638y. J Phys Chem B. 2009. PMID: 19507836

6

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

König G, Bruckner S, Boresch S. König G, et al. Biophys J. 2013 Jan 22;104(2):453-62. doi: 10.1016/j.bpj.2012.12.008. Biophys J. 2013. PMID: 23442867 Free PMC article.

7

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

Pickard FC 4th, König G, Simmonett AC, Shao Y, Brooks BR. Pickard FC 4th, et al. Among authors: konig g. Bioorg Med Chem. 2016 Oct 15;24(20):4988-4997. doi: 10.1016/j.bmc.2016.08.031. Epub 2016 Aug 22. Bioorg Med Chem. 2016. PMID: 27667551 Free PMC article.

8

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

König G, Mei Y, Pickard FC 4th, Simmonett AC, Miller BT, Herbert JM, Woodcock HL, Brooks BR, Shao Y. König G, et al. J Chem Theory Comput. 2016 Jan 12;12(1):332-44. doi: 10.1021/acs.jctc.5b00874. Epub 2015 Dec 11. J Chem Theory Comput. 2016. PMID: 26613419 Free PMC article.

9

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

Dybeck EC, König G, Brooks BR, Shirts MR. Dybeck EC, et al. Among authors: konig g. J Chem Theory Comput. 2016 Apr 12;12(4):1466-80. doi: 10.1021/acs.jctc.5b01188. Epub 2016 Mar 23. J Chem Theory Comput. 2016. PMID: 26928941 Free PMC article.

10

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

Pickard FC 4th, König G, Tofoleanu F, Lee J, Simmonett AC, Shao Y, Ponder JW, Brooks BR. Pickard FC 4th, et al. Among authors: konig g. J Comput Aided Mol Des. 2016 Nov;30(11):1087-1100. doi: 10.1007/s10822-016-9955-7. Epub 2016 Sep 19. J Comput Aided Mol Des. 2016. PMID: 27646286

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