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Identification of inhibitors targeting the energy-coupling factor (ECF) transporters.
Diamanti E, Souza PCT, Setyawati I, Bousis S, Monjas L, Swier LJYM, Shams A, Tsarenko A, Stanek WK, Jäger M, Marrink SJ, Slotboom DJ, Hirsch AKH. Diamanti E, et al. Among authors: marrink sj. Commun Biol. 2023 Nov 20;6(1):1182. doi: 10.1038/s42003-023-05555-x. Commun Biol. 2023. PMID: 37985798 Free PMC article.
Martini 3 Coarse-Grained Force Field for Carbohydrates.
Grünewald F, Punt MH, Jefferys EE, Vainikka PA, König M, Virtanen V, Meyer TA, Pezeshkian W, Gormley AJ, Karonen M, Sansom MSP, Souza PCT, Marrink SJ. Grünewald F, et al. Among authors: marrink sj. J Chem Theory Comput. 2022 Dec 13;18(12):7555-7569. doi: 10.1021/acs.jctc.2c00757. Epub 2022 Nov 7. J Chem Theory Comput. 2022. PMID: 36342474 Free PMC article.
Facilitating CG Simulations with MAD: The MArtini Database Server.
Hilpert C, Beranger L, Souza PCT, Vainikka PA, Nieto V, Marrink SJ, Monticelli L, Launay G. Hilpert C, et al. Among authors: marrink sj. J Chem Inf Model. 2023 Feb 13;63(3):702-710. doi: 10.1021/acs.jcim.2c01375. Epub 2023 Jan 19. J Chem Inf Model. 2023. PMID: 36656159
Automatic Optimization of Lipid Models in the Martini Force Field Using SwarmCG.
Empereur-Mot C, Pedersen KB, Capelli R, Crippa M, Caruso C, Perrone M, Souza PCT, Marrink SJ, Pavan GM. Empereur-Mot C, et al. Among authors: marrink sj. J Chem Inf Model. 2023 Jun 26;63(12):3827-3838. doi: 10.1021/acs.jcim.3c00530. Epub 2023 Jun 6. J Chem Inf Model. 2023. PMID: 37279107 Free PMC article.
Expulsion mechanism of the substrate-translocating subunit in ECF transporters.
Thangaratnarajah C, Nijland M, Borges-Araújo L, Jeucken A, Rheinberger J, Marrink SJ, Souza PCT, Paulino C, Slotboom DJ. Thangaratnarajah C, et al. Among authors: marrink sj. Nat Commun. 2023 Jul 25;14(1):4484. doi: 10.1038/s41467-023-40266-1. Nat Commun. 2023. PMID: 37491368 Free PMC article.
Pragmatic Coarse-Graining of Proteins: Models and Applications.
Borges-Araújo L, Patmanidis I, Singh AP, Santos LHS, Sieradzan AK, Vanni S, Czaplewski C, Pantano S, Shinoda W, Monticelli L, Liwo A, Marrink SJ, Souza PCT. Borges-Araújo L, et al. Among authors: marrink sj. J Chem Theory Comput. 2023 Oct 24;19(20):7112-7135. doi: 10.1021/acs.jctc.3c00733. Epub 2023 Oct 3. J Chem Theory Comput. 2023. PMID: 37788237 Review.
Martini 3 Coarse-Grained Force Field for Cholesterol.
Borges-Araújo L, Borges-Araújo AC, Ozturk TN, Ramirez-Echemendia DP, Fábián B, Carpenter TS, Thallmair S, Barnoud J, Ingólfsson HI, Hummer G, Tieleman DP, Marrink SJ, Souza PCT, Melo MN. Borges-Araújo L, et al. Among authors: marrink sj. J Chem Theory Comput. 2023 Oct 24;19(20):7387-7404. doi: 10.1021/acs.jctc.3c00547. Epub 2023 Oct 5. J Chem Theory Comput. 2023. PMID: 37796943
pH-Dependent Conformational Switch Impacts Stability of the PsbS Dimer.
Chiariello MG, Grünewald F, Zarmiento-Garcia R, Marrink SJ. Chiariello MG, et al. Among authors: marrink sj. J Phys Chem Lett. 2023 Feb 2;14(4):905-911. doi: 10.1021/acs.jpclett.2c03760. Epub 2023 Jan 20. J Phys Chem Lett. 2023. PMID: 36662680 Free PMC article.
276 results