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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.
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.
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.
31 results