2021

  • M. Nemchinova, J. Melcr, T.A. Wassenaar, S.J. Marrink, A. Guskov. Asymmetric CorA Gating Mechanism as Observed by Molecular Dynamics Simulations. J. Chem. Inf. Model. 2021, online. doi.10.1021/acs.jcim.1c00261
  • P.C.T. Souza, R. Alessandri, J. Barnoud, S. Thallmair, I. Faustino, ... S.J. Marrink. Martini 3: a general purpose force field for coarse-grained molecular dynamics. Nature Methods 18:382–388, 2021. doi:org/10.1038/s41592-021-01098-3doi:org/10.1038/s41592-021-01098-3
  • P.C.T. Souza, V. Limongelli, S. Wu, S.J. Marrink, L. Monticelli. Perspectives on High-Throughput Ligand/Protein Docking With Martini MD Simulations. Front. Mol. Biosciences 8:657222, 2021. doi:10.3389/fmolb.2021.657222
  • W. Pezeshkian, S.J. Marrink. Simulating Realistic Membrane Shapes. Curr. Opin. Cell Biol. 71:103-111, 2021. doi:10.1016/j.ceb.2021.02.009
  • F. Grünewald, P.C. Kroon, P.C.T. Souza, S.J. Marrink. Protocol for Simulations of PEGylated Proteins with Martini 3. Structural Genomics: Methods in Molecular Biology 2199:315-335, 2021. reprint