Stefan Boresch - Search Results

Year	Number of Results
2004	1
2005	3
2006	1
2007	2
2009	2
2010	3
2011	4
2012	1
2013	2
2014	4
2015	2
2016	2
2017	2
2018	2
2019	2
2020	1
2021	1
2022	2

1

Dummy Atoms in Alchemical Free Energy Calculations.

Fleck M, Wieder M, Boresch S. Fleck M, et al. Among authors: boresch s. J Chem Theory Comput. 2021 Jul 13;17(7):4403-4419. doi: 10.1021/acs.jctc.0c01328. Epub 2021 Jun 14. J Chem Theory Comput. 2021. PMID: 34125525 Free PMC article.

2

Use of Interaction Energies in QM/MM Free Energy Simulations.

Hudson PS, Woodcock HL, Boresch S. Hudson PS, et al. Among authors: boresch s. J Chem Theory Comput. 2019 Aug 13;15(8):4632-4645. doi: 10.1021/acs.jctc.9b00084. Epub 2019 Jul 2. J Chem Theory Comput. 2019. PMID: 31142113 Free PMC article.

3

Polarizable molecular dynamics simulations of ionic liquids: Influence of temperature control.

Heid E, Boresch S, Schröder C. Heid E, et al. Among authors: boresch s. J Chem Phys. 2020 Mar 7;152(9):094105. doi: 10.1063/1.5143746. J Chem Phys. 2020. PMID: 33480729 Free PMC article.

4

Accelerating QM/MM Free Energy Computations via Intramolecular Force Matching.

Hudson PS, Boresch S, Rogers DM, Woodcock HL. Hudson PS, et al. Among authors: boresch s. J Chem Theory Comput. 2018 Dec 11;14(12):6327-6335. doi: 10.1021/acs.jctc.8b00517. Epub 2018 Nov 15. J Chem Theory Comput. 2018. PMID: 30300543 Free PMC article.

5

Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations.

Wieder M, Garon A, Perricone U, Boresch S, Seidel T, Almerico AM, Langer T. Wieder M, et al. Among authors: boresch s. J Chem Inf Model. 2017 Feb 27;57(2):365-385. doi: 10.1021/acs.jcim.6b00674. Epub 2017 Jan 20. J Chem Inf Model. 2017. PMID: 28072524

6

Evaluating the stability of pharmacophore features using molecular dynamics simulations.

Wieder M, Perricone U, Boresch S, Seidel T, Langer T. Wieder M, et al. Among authors: boresch s. Biochem Biophys Res Commun. 2016 Feb 12;470(3):685-689. doi: 10.1016/j.bbrc.2016.01.081. Epub 2016 Jan 16. Biochem Biophys Res Commun. 2016. PMID: 26785387

7

The Good, the Bad, and the Ugly: "HiPen", a New Dataset for Validating (S)QM/MM Free Energy Simulations.

Kearns FL, Warrensford L, Boresch S, Woodcock HL. Kearns FL, et al. Among authors: boresch s. Molecules. 2019 Feb 14;24(4):681. doi: 10.3390/molecules24040681. Molecules. 2019. PMID: 30769826 Free PMC article.

8

SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site.

Siebert DCB, Wieder M, Schlener L, Scholze P, Boresch S, Langer T, Schnürch M, Mihovilovic MD, Richter L, Ernst M, Ecker GF. Siebert DCB, et al. Among authors: boresch s. J Chem Inf Model. 2018 Aug 27;58(8):1682-1696. doi: 10.1021/acs.jcim.8b00199. Epub 2018 Aug 8. J Chem Inf Model. 2018. PMID: 30028134

9

Comparing pharmacophore models derived from crystal structures and from molecular dynamics simulations.

Wieder M, Perricone U, Seidel T, Boresch S, Langer T. Wieder M, et al. Among authors: boresch s. Monatsh Chem. 2016;147:553-563. doi: 10.1007/s00706-016-1674-1. Epub 2016 Feb 22. Monatsh Chem. 2016. PMID: 27069282 Free PMC article.

10

Optimizing the Calculation of Free Energy Differences in Nonequilibrium Work SQM/MM Switching Simulations.

Schöller A, Kearns F, Woodcock HL, Boresch S. Schöller A, et al. Among authors: boresch s. J Phys Chem B. 2022 Apr 21;126(15):2798-2811. doi: 10.1021/acs.jpcb.2c00696. Epub 2022 Apr 11. J Phys Chem B. 2022. PMID: 35404610 Free PMC article.

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