Boresch S - Search Results

1

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

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

2

Simulation studies of the protein-water interface. I. Properties at the molecular resolution.

Schröder C, Rudas T, Boresch S, Steinhauser O. Schröder C, et al. Among authors: boresch s. J Chem Phys. 2006 Jun 21;124(23):234907. doi: 10.1063/1.2198802. J Chem Phys. 2006. PMID: 16821953

3

Unorthodox uses of Bennett's acceptance ratio method.

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

4

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

König G, Boresch S. König G, et al. Among authors: boresch s. 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

5

Efficiency of alchemical free energy simulations. I. A practical comparison of the exponential formula, thermodynamic integration, and Bennett's acceptance ratio method.

Bruckner S, Boresch S. Bruckner S, et al. Among authors: boresch s. J Comput Chem. 2011 May;32(7):1303-19. doi: 10.1002/jcc.21713. Epub 2010 Dec 31. J Comput Chem. 2011. PMID: 21425288

6

Efficiency of alchemical free energy simulations. II. Improvements for thermodynamic integration.

Bruckner S, Boresch S. Bruckner S, et al. Among authors: boresch s. J Comput Chem. 2011 May;32(7):1320-33. doi: 10.1002/jcc.21712. Epub 2010 Dec 31. J Comput Chem. 2011. PMID: 21425289

7

Avoiding the van der Waals endpoint problem using serial atomic insertion.

Boresch S, Bruckner S. Boresch S, et al. J Comput Chem. 2011 Aug;32(11):2449-58. doi: 10.1002/jcc.21829. Epub 2011 May 23. J Comput Chem. 2011. PMID: 21607991

8

Comparison of thermodynamic integration and Bennett acceptance ratio for calculating relative protein-ligand binding free energies.

de Ruiter A, Boresch S, Oostenbrink C. de Ruiter A, et al. Among authors: boresch s. J Comput Chem. 2013 May 5;34(12):1024-34. doi: 10.1002/jcc.23229. Epub 2013 Jan 19. J Comput Chem. 2013. PMID: 23335287

9

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

König G, Bruckner S, Boresch S. König G, et al. Among authors: boresch s. 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.

10

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. Among authors: boresch s. 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.

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