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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: shrestha r. 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.
Direct Modulators of K-Ras-Membrane Interactions.
Morstein J, Shrestha R, Van QN, López CA, Arora N, Tonelli M, Liang H, Chen D, Zhou Y, Hancock JF, Stephen AG, Turbyville TJ, Shokat KM. Morstein J, et al. Among authors: shrestha r. ACS Chem Biol. 2023 Sep 15;18(9):2082-2093. doi: 10.1021/acschembio.3c00413. Epub 2023 Aug 14. ACS Chem Biol. 2023. PMID: 37579045 Free PMC article.
Membrane lipids drive formation of KRAS4b-RAF1 RBDCRD nanoclusters on the membrane.
Shrestha R, Carpenter TS, Van QN, Agamasu C, Tonelli M, Aydin F, Chen D, Gulten G, Glosli JN, López CA, Oppelstrup T, Neale C, Gnanakaran S, Gillette WK, Ingólfsson HI, Lightstone FC, Stephen AG, Streitz FH, Nissley DV, Turbyville TJ. Shrestha R, et al. Commun Biol. 2024 Feb 28;7(1):242. doi: 10.1038/s42003-024-05916-0. Commun Biol. 2024. PMID: 38418613 Free PMC article.
Membrane permeation of a peptide: it is better to be positive.
Cardenas AE, Shrestha R, Webb LJ, Elber R. Cardenas AE, et al. Among authors: shrestha r. J Phys Chem B. 2015 May 28;119(21):6412-20. doi: 10.1021/acs.jpcb.5b02122. Epub 2015 May 13. J Phys Chem B. 2015. PMID: 25941740 Free PMC article.
1,915 results