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Molecular dynamics-guided discovery of an ago-allosteric modulator for GPR40/FFAR1.
Lückmann M, Trauelsen M, Bentsen MA, Nissen TAD, Martins J, Fallah Z, Nygaard MM, Papaleo E, Lindorff-Larsen K, Schwartz TW, Frimurer TM. Lückmann M, et al. Proc Natl Acad Sci U S A. 2019 Apr 2;116(14):7123-7128. doi: 10.1073/pnas.1811066116. Epub 2019 Mar 14. Proc Natl Acad Sci U S A. 2019. PMID: 30872479 Free PMC article.
Fitting Corrections to an RNA Force Field Using Experimental Data.
Cesari A, Bottaro S, Lindorff-Larsen K, Banáš P, Šponer J, Bussi G. Cesari A, et al. J Chem Theory Comput. 2019 Jun 11;15(6):3425-3431. doi: 10.1021/acs.jctc.9b00206. Epub 2019 May 23. J Chem Theory Comput. 2019. PMID: 31050905
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