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Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC.
Kirsch T, Olsen JMH, Bolnykh V, Meloni S, Ippoliti E, Rothlisberger U, Cascella M, Gauss J. Kirsch T, et al. Among authors: cascella m. J Chem Theory Comput. 2022 Jan 11;18(1):13-24. doi: 10.1021/acs.jctc.1c00878. Epub 2021 Dec 14. J Chem Theory Comput. 2022. PMID: 34905353
The conformational flexibility of the carboxy terminal residues 105-114 is a key modulator of the catalytic activity and stability of macrophage migration inhibitory factor.
El-Turk F, Cascella M, Ouertatani-Sakouhi H, Narayanan RL, Leng L, Bucala R, Zweckstetter M, Rothlisberger U, Lashuel HA. El-Turk F, et al. Among authors: cascella m. Biochemistry. 2008 Oct 7;47(40):10740-56. doi: 10.1021/bi800603x. Epub 2008 Sep 17. Biochemistry. 2008. PMID: 18795803 Free PMC article.
Characterization of molecular determinants of the conformational stability of macrophage migration inhibitory factor: leucine 46 hydrophobic pocket.
El-Turk F, Fauvet B, Ashrafi A, Ouertatani-Sakouhi H, Cho MK, Neri M, Cascella M, Rothlisberger U, Pojer F, Zweckstetter M, Lashuel H. El-Turk F, et al. Among authors: cascella m. PLoS One. 2012;7(9):e45024. doi: 10.1371/journal.pone.0045024. Epub 2012 Sep 21. PLoS One. 2012. PMID: 23028743 Free PMC article.
394 results