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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: ingolfsson hi. 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
Lipid organization of the plasma membrane.
Ingólfsson HI, Melo MN, van Eerden FJ, Arnarez C, Lopez CA, Wassenaar TA, Periole X, de Vries AH, Tieleman DP, Marrink SJ. Ingólfsson HI, et al. J Am Chem Soc. 2014 Oct 15;136(41):14554-9. doi: 10.1021/ja507832e. Epub 2014 Oct 1. J Am Chem Soc. 2014. PMID: 25229711 Free article.
The power of coarse graining in biomolecular simulations.
Ingólfsson HI, Lopez CA, Uusitalo JJ, de Jong DH, Gopal SM, Periole X, Marrink SJ. Ingólfsson HI, et al. Wiley Interdiscip Rev Comput Mol Sci. 2014 May;4(3):225-248. doi: 10.1002/wcms.1169. Wiley Interdiscip Rev Comput Mol Sci. 2014. PMID: 25309628 Free PMC article.
Martini Coarse-Grained Force Field: Extension to DNA.
Uusitalo JJ, Ingólfsson HI, Akhshi P, Tieleman DP, Marrink SJ. Uusitalo JJ, et al. Among authors: ingolfsson hi. J Chem Theory Comput. 2015 Aug 11;11(8):3932-45. doi: 10.1021/acs.jctc.5b00286. Epub 2015 Jul 23. J Chem Theory Comput. 2015. PMID: 26574472 Free article.
Computational Lipidomics of the Neuronal Plasma Membrane.
Ingólfsson HI, Carpenter TS, Bhatia H, Bremer PT, Marrink SJ, Lightstone FC. Ingólfsson HI, et al. Biophys J. 2017 Nov 21;113(10):2271-2280. doi: 10.1016/j.bpj.2017.10.017. Epub 2017 Nov 4. Biophys J. 2017. PMID: 29113676 Free PMC article.
64 results