König G - Search Results

1

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

Tao P, Sodt AJ, Shao Y, König G, Brooks BR. Tao P, et al. Among authors: konig g. J Chem Theory Comput. 2014 Oct 14;10(10):4198-4207. doi: 10.1021/ct500342h. Epub 2014 Aug 15. J Chem Theory Comput. 2014. PMID: 25328492 Free PMC article.

2

Correcting for the free energy costs of bond or angle constraints in molecular dynamics simulations.

König G, Brooks BR. König G, et al. Biochim Biophys Acta. 2015 May;1850(5):932-943. doi: 10.1016/j.bbagen.2014.09.001. Epub 2014 Sep 16. Biochim Biophys Acta. 2015. PMID: 25218695 Free PMC article.

3

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.

4

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.

5

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

Jia X, Wang M, Shao Y, König G, Brooks BR, Zhang JZ, Mei Y. Jia X, et al. Among authors: konig g. J Chem Theory Comput. 2016 Feb 9;12(2):499-511. doi: 10.1021/acs.jctc.5b00920. Epub 2016 Jan 12. J Chem Theory Comput. 2016. PMID: 26731197

6

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.

7

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

Huang J, Mei Y, König G, Simmonett AC, Pickard FC 4th, Wu Q, Wang LP, MacKerell AD Jr, Brooks BR, Shao Y. Huang J, et al. Among authors: konig g. J Chem Theory Comput. 2017 Feb 14;13(2):679-695. doi: 10.1021/acs.jctc.6b01125. Epub 2017 Jan 24. J Chem Theory Comput. 2017. PMID: 28081366 Free PMC article.

8

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

König G, Pickard FC 4th, Mei Y, Brooks BR. König G, et al. J Comput Aided Mol Des. 2014 Mar;28(3):245-57. doi: 10.1007/s10822-014-9708-4. Epub 2014 Feb 7. J Comput Aided Mol Des. 2014. PMID: 24504703 Free PMC article.

9

Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies.

Sodt AJ, Mei Y, König G, Tao P, Steele RP, Brooks BR, Shao Y. Sodt AJ, et al. Among authors: konig g. J Phys Chem A. 2015 Mar 5;119(9):1511-23. doi: 10.1021/jp5072296. Epub 2014 Oct 30. J Phys Chem A. 2015. PMID: 25321186 Free PMC article.

10

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.

König G, Pickard FC 4th, Huang J, Simmonett AC, Tofoleanu F, Lee J, Dral PO, Prasad S, Jones M, Shao Y, Thiel W, Brooks BR. König G, et al. J Comput Aided Mol Des. 2016 Nov;30(11):989-1006. doi: 10.1007/s10822-016-9936-x. Epub 2016 Aug 30. J Comput Aided Mol Des. 2016. PMID: 27577746

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