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Uncovering a membrane-distal conformation of KRAS available to recruit RAF to the plasma membrane.
Van QN, López CA, Tonelli M, Taylor T, Niu B, Stanley CB, Bhowmik D, Tran TH, Frank PH, Messing S, Alexander P, Scott D, Ye X, Drew M, Chertov O, Lösche M, Ramanathan A, Gross ML, Hengartner NW, Westler WM, Markley JL, Simanshu DK, Nissley DV, Gillette WK, Esposito D, McCormick F, Gnanakaran S, Heinrich F, Stephen AG. Van QN, et al. Among authors: hengartner nw. Proc Natl Acad Sci U S A. 2020 Sep 29;117(39):24258-24268. doi: 10.1073/pnas.2006504117. Epub 2020 Sep 10. Proc Natl Acad Sci U S A. 2020. PMID: 32913056 Free PMC article.
Predictive Rules of Efflux Inhibition and Avoidance in Pseudomonas aeruginosa.
Mehla J, Malloci G, Mansbach R, López CA, Tsivkovski R, Haynes K, Leus IV, Grindstaff SB, Cascella RH, D'Cunha N, Herndon L, Hengartner NW, Margiotta E, Atzori A, Vargiu AV, Manrique PD, Walker JK, Lomovskaya O, Ruggerone P, Gnanakaran S, Rybenkov VV, Zgurskaya HI. Mehla J, et al. Among authors: hengartner nw. mBio. 2021 Jan 19;12(1):e02785-20. doi: 10.1128/mBio.02785-20. mBio. 2021. PMID: 33468691 Free PMC article.
Machine learning-driven multiscale modeling reveals lipid-dependent dynamics of RAS signaling proteins.
Ingólfsson HI, Neale C, Carpenter TS, Shrestha R, López CA, Tran TH, Oppelstrup T, Bhatia H, Stanton LG, Zhang X, Sundram S, Di Natale F, Agarwal A, Dharuman G, Kokkila Schumacher SIL, Turbyville T, Gulten G, Van QN, Goswami D, Jean-Francois F, Agamasu C, Chen D, Hettige JJ, Travers T, Sarkar S, Surh MP, Yang Y, Moody A, Liu S, Van Essen BC, Voter AF, Ramanathan A, Hengartner NW, Simanshu DK, Stephen AG, Bremer PT, Gnanakaran S, Glosli JN, Lightstone FC, McCormick F, Nissley DV, Streitz FH. Ingólfsson HI, et al. Among authors: hengartner nw. Proc Natl Acad Sci U S A. 2022 Jan 4;119(1):e2113297119. doi: 10.1073/pnas.2113297119. Proc Natl Acad Sci U S A. 2022. PMID: 34983849 Free PMC article.
Asynchronous Reciprocal Coupling of Martini 2.2 Coarse-Grained and CHARMM36 All-Atom Simulations in an Automated Multiscale Framework.
López CA, Zhang X, Aydin F, Shrestha R, Van QN, Stanley CB, Carpenter TS, Nguyen K, Patel LA, Chen D, Burns V, Hengartner NW, Reddy TJE, Bhatia H, Di Natale F, Tran TH, Chan AH, Simanshu DK, Nissley DV, Streitz FH, Stephen AG, Turbyville TJ, Lightstone FC, Gnanakaran S, Ingólfsson HI, Neale C. López CA, et al. Among authors: hengartner nw. J Chem Theory Comput. 2022 Aug 9;18(8):5025-5045. doi: 10.1021/acs.jctc.2c00168. Epub 2022 Jul 22. J Chem Theory Comput. 2022. PMID: 35866871
Machine Learning-Driven Multiscale Modeling: Bridging the Scales with a Next-Generation Simulation Infrastructure.
Ingólfsson HI, Bhatia H, Aydin F, Oppelstrup T, López CA, Stanton LG, Carpenter TS, Wong S, Di Natale F, Zhang X, Moon JY, Stanley CB, Chavez JR, Nguyen K, Dharuman G, Burns V, Shrestha R, Goswami D, Gulten G, Van QN, Ramanathan A, Van Essen B, Hengartner NW, Stephen AG, Turbyville T, Bremer PT, Gnanakaran S, Glosli JN, Lightstone FC, Nissley DV, Streitz FH. Ingólfsson HI, et al. Among authors: hengartner nw. J Chem Theory Comput. 2023 May 9;19(9):2658-2675. doi: 10.1021/acs.jctc.2c01018. Epub 2023 Apr 19. J Chem Theory Comput. 2023. PMID: 37075065 Free PMC article.
Modeling the Influenza A NP-vRNA-Polymerase Complex in Atomic Detail.
Miner JC, Lappala A, Fenimore PW, Fischer WM, McMahon BH, Hengartner NW, Sanbonmatsu KY, Tung CS. Miner JC, et al. Among authors: hengartner nw. Biomolecules. 2021 Jan 19;11(1):124. doi: 10.3390/biom11010124. Biomolecules. 2021. PMID: 33477938 Free PMC article.
51 results