Boresch S - Search Results

1

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

2

Comparative modeling of GABA(A) receptors: limits, insights, future developments.

Ernst M, Brauchart D, Boresch S, Sieghart W. Ernst M, et al. Among authors: boresch s. Neuroscience. 2003;119(4):933-43. doi: 10.1016/s0306-4522(03)00288-4. Neuroscience. 2003. PMID: 12831854 Review.

3

Comparative models of GABAA receptor extracellular and transmembrane domains: important insights in pharmacology and function.

Ernst M, Bruckner S, Boresch S, Sieghart W. Ernst M, et al. Among authors: boresch s. Mol Pharmacol. 2005 Nov;68(5):1291-300. doi: 10.1124/mol.105.015982. Epub 2005 Aug 15. Mol Pharmacol. 2005. PMID: 16103045

4

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

5

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.

6

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

7

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.

8

Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics program.

Wieder M, Fleck M, Braunsfeld B, Boresch S. Wieder M, et al. Among authors: boresch s. J Comput Chem. 2022 Jun 30;43(17):1151-1160. doi: 10.1002/jcc.26877. Epub 2022 Apr 29. J Comput Chem. 2022. PMID: 35485139 Free PMC article.

9

Relative binding free energy calculations with transformato: A molecular dynamics engine-independent tool.

Karwounopoulos J, Wieder M, Boresch S. Karwounopoulos J, et al. Among authors: boresch s. Front Mol Biosci. 2022 Sep 6;9:954638. doi: 10.3389/fmolb.2022.954638. eCollection 2022. Front Mol Biosci. 2022. PMID: 36148009 Free PMC article.

10

Calculations of Absolute Solvation Free Energies with Transformato─Application to the FreeSolv Database Using the CGenFF Force Field.

Karwounopoulos J, Kaupang Å, Wieder M, Boresch S. Karwounopoulos J, et al. Among authors: boresch s. J Chem Theory Comput. 2023 Sep 12;19(17):5988-5998. doi: 10.1021/acs.jctc.3c00691. Epub 2023 Aug 24. J Chem Theory Comput. 2023. PMID: 37616333 Free PMC article.

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