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Year Number of Results
2015 4
2016 4
2017 3
2018 1
2019 4
2020 8
2021 3
2022 2
2023 1
2024 1

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Recent applications of computational methods to allosteric drug discovery.
Govindaraj RG, Thangapandian S, Schauperl M, Denny RA, Diller DJ. Govindaraj RG, et al. Among authors: schauperl m. Front Mol Biosci. 2023 Jan 12;9:1070328. doi: 10.3389/fmolb.2022.1070328. eCollection 2022. Front Mol Biosci. 2023. PMID: 36710877 Free PMC article. Review.
Quantum Chemical Microsolvation by Automated Water Placement.
Steiner M, Holzknecht T, Schauperl M, Podewitz M. Steiner M, et al. Among authors: schauperl m. Molecules. 2021 Mar 23;26(6):1793. doi: 10.3390/molecules26061793. Molecules. 2021. PMID: 33806731 Free PMC article.
Enthalpic and Entropic Contributions to Hydrophobicity.
Schauperl M, Podewitz M, Waldner BJ, Liedl KR. Schauperl M, et al. J Chem Theory Comput. 2016 Sep 13;12(9):4600-10. doi: 10.1021/acs.jctc.6b00422. Epub 2016 Aug 16. J Chem Theory Comput. 2016. PMID: 27442443 Free PMC article.
Protease Inhibitors in View of Peptide Substrate Databases.
Waldner BJ, Fuchs JE, Schauperl M, Kramer C, Liedl KR. Waldner BJ, et al. Among authors: schauperl m. J Chem Inf Model. 2016 Jun 27;56(6):1228-35. doi: 10.1021/acs.jcim.6b00064. Epub 2016 Jun 9. J Chem Inf Model. 2016. PMID: 27247997 Free PMC article.
Binding Pose Flip Explained via Enthalpic and Entropic Contributions.
Schauperl M, Czodrowski P, Fuchs JE, Huber RG, Waldner BJ, Podewitz M, Kramer C, Liedl KR. Schauperl M, et al. J Chem Inf Model. 2017 Feb 27;57(2):345-354. doi: 10.1021/acs.jcim.6b00483. Epub 2017 Feb 1. J Chem Inf Model. 2017. PMID: 28079371 Free PMC article.
Electrostatic recognition in substrate binding to serine proteases.
Waldner BJ, Kraml J, Kahler U, Spinn A, Schauperl M, Podewitz M, Fuchs JE, Cruciani G, Liedl KR. Waldner BJ, et al. Among authors: schauperl m. J Mol Recognit. 2018 Oct;31(10):e2727. doi: 10.1002/jmr.2727. Epub 2018 May 22. J Mol Recognit. 2018. PMID: 29785722 Free PMC article.
Hydration of Aromatic Heterocycles as an Adversary of π-Stacking.
Loeffler JR, Schauperl M, Liedl KR. Loeffler JR, et al. Among authors: schauperl m. J Chem Inf Model. 2019 Oct 28;59(10):4209-4219. doi: 10.1021/acs.jcim.9b00395. Epub 2019 Oct 17. J Chem Inf Model. 2019. PMID: 31566975 Free PMC article.
27 results