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Enthalpic and Entropic Contributions to Hydrophobicity.
Schauperl M, Podewitz M, Waldner BJ, Liedl KR. Schauperl M, et al. Among authors: liedl kr. 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.
Entropy from state probabilities: hydration entropy of cations.
Huber RG, Fuchs JE, von Grafenstein S, Laner M, Wallnoefer HG, Abdelkader N, Kroemer RT, Liedl KR. Huber RG, et al. Among authors: liedl kr. J Phys Chem B. 2013 May 30;117(21):6466-72. doi: 10.1021/jp311418q. Epub 2013 May 20. J Phys Chem B. 2013. PMID: 23651109 Free PMC article.
Characterizing Protease Specificity: How Many Substrates Do We Need?
Schauperl M, Fuchs JE, Waldner BJ, Huber RG, Kramer C, Liedl KR. Schauperl M, et al. Among authors: liedl kr. PLoS One. 2015 Nov 11;10(11):e0142658. doi: 10.1371/journal.pone.0142658. eCollection 2015. PLoS One. 2015. PMID: 26559682 Free PMC article.
Charge Anisotropy: Where Atomic Multipoles Matter Most.
Kramer C, Spinn A, Liedl KR. Kramer C, et al. Among authors: liedl kr. J Chem Theory Comput. 2014 Oct 14;10(10):4488-96. doi: 10.1021/ct5005565. Epub 2014 Sep 30. J Chem Theory Comput. 2014. PMID: 26588145
263 results