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Pitfalls of the Martini Model.
Alessandri R, Souza PCT, Thallmair S, Melo MN, de Vries AH, Marrink SJ. Alessandri R, et al. Among authors: thallmair s. 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: thallmair s. 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.
Molecular dynamics simulations in photosynthesis.
Liguori N, Croce R, Marrink SJ, Thallmair S. Liguori N, et al. Among authors: thallmair s. Photosynth Res. 2020 May;144(2):273-295. doi: 10.1007/s11120-020-00741-y. Epub 2020 Apr 15. Photosynth Res. 2020. PMID: 32297102 Free PMC article. Review.
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: thallmair s. Nat Commun. 2020 Jul 24;11(1):3714. doi: 10.1038/s41467-020-17437-5. Nat Commun. 2020. PMID: 32709852 Free PMC article.
Martini 3: a general purpose force field for coarse-grained molecular dynamics.
Souza PCT, Alessandri R, Barnoud J, Thallmair S, Faustino I, Grünewald F, Patmanidis I, Abdizadeh H, Bruininks BMH, Wassenaar TA, Kroon PC, Melcr J, Nieto V, Corradi V, Khan HM, Domański J, Javanainen M, Martinez-Seara H, Reuter N, Best RB, Vattulainen I, Monticelli L, Periole X, Tieleman DP, de Vries AH, Marrink SJ. Souza PCT, et al. Among authors: thallmair s. Nat Methods. 2021 Apr;18(4):382-388. doi: 10.1038/s41592-021-01098-3. Epub 2021 Mar 29. Nat Methods. 2021. PMID: 33782607
Biaryl sulfonamides as cisoid azosteres for photopharmacology.
Kobauri P, Szymanski W, Cao F, Thallmair S, Marrink SJ, Witte MD, Dekker FJ, Feringa BL. Kobauri P, et al. Among authors: thallmair s. Chem Commun (Camb). 2021 Apr 27;57(34):4126-4129. doi: 10.1039/d1cc00950h. Chem Commun (Camb). 2021. PMID: 33908493
34 results