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Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures.
J Chem Inf Model. 2022 Sep 26;62(18):4351-4360. doi: 10.1021/acs.jcim.2c00796. Epub 2022 Sep 13.
J Chem Inf Model. 2022.
PMID: 36099477
Tandem metalloenzymes gate plant cell entry by pathogenic fungi.
Bissaro B, Kodama S, Nishiuchi T, Díaz-Rovira AM, Hage H, Ribeaucourt D, Haon M, Grisel S, Simaan AJ, Beisson F, Forget SM, Brumer H, Rosso MN, Guallar V, O'Connell R, Lafond M, Kubo Y, Berrin JG.
Bissaro B, et al. Among authors: diaz rovira am.
Sci Adv. 2022 Dec 21;8(51):eade9982. doi: 10.1126/sciadv.ade9982. Epub 2022 Dec 21.
Sci Adv. 2022.
PMID: 36542709
Free PMC article.
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Are Deep Learning Structural Models Sufficiently Accurate for Virtual Screening? Application of Docking Algorithms to AlphaFold2 Predicted Structures.
Díaz-Rovira AM, Martín H, Beuming T, Díaz L, Guallar V, Ray SS.
Díaz-Rovira AM, et al.
J Chem Inf Model. 2023 Mar 27;63(6):1668-1674. doi: 10.1021/acs.jcim.2c01270. Epub 2023 Mar 9.
J Chem Inf Model. 2023.
PMID: 36892986
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