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Titratable Martini model for constant pH simulations.
Grünewald F, Souza PCT, Abdizadeh H, Barnoud J, de Vries AH, Marrink SJ. Grünewald F, et al. Among authors: marrink sj. J Chem Phys. 2020 Jul 14;153(2):024118. doi: 10.1063/5.0014258. J Chem Phys. 2020. PMID: 32668918
Pitfalls of the Martini Model.
Alessandri R, Souza PCT, Thallmair S, Melo MN, de Vries AH, Marrink SJ. Alessandri R, et al. Among authors: marrink sj. J Chem Theory Comput. 2019 Oct 8;15(10):5448-5460. doi: 10.1021/acs.jctc.9b00473. Epub 2019 Sep 24. J Chem Theory Comput. 2019. PMID: 31498621 Free PMC article.
Capturing Choline-Aromatics Cation-π Interactions in the MARTINI Force Field.
Khan HM, Souza PCT, Thallmair S, Barnoud J, de Vries AH, Marrink SJ, Reuter N. Khan HM, et al. Among authors: marrink sj. J Chem Theory Comput. 2020 Apr 14;16(4):2550-2560. doi: 10.1021/acs.jctc.9b01194. Epub 2020 Mar 9. J Chem Theory Comput. 2020. PMID: 32096995 Free PMC article.
Protein-ligand binding with the coarse-grained Martini model.
Souza PCT, Thallmair S, Conflitti P, Ramírez-Palacios C, Alessandri R, Raniolo S, Limongelli V, Marrink SJ. Souza PCT, et al. Among authors: marrink sj. Nat Commun. 2020 Jul 24;11(1):3714. doi: 10.1038/s41467-020-17437-5. Nat Commun. 2020. PMID: 32709852 Free PMC article.
Sequential Voxel-Based Leaflet Segmentation of Complex Lipid Morphologies.
Bruininks BMH, Thie AS, Souza PCT, Wassenaar TA, Faraji S, Marrink SJ. Bruininks BMH, et al. Among authors: marrink sj. J Chem Theory Comput. 2021 Dec 14;17(12):7873-7885. doi: 10.1021/acs.jctc.1c00446. Epub 2021 Oct 5. J Chem Theory Comput. 2021. PMID: 34609876 Free PMC article.
277 results