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29 noviembre 2024 @ 12:00 - 13:30
Perspective on Simulating Whole Cells with Martini
Speaker: Prof. Dr. S.J. (Siewert-Jan) Marrink – Professor of Molecular Dynamics – GBB Institute, Univ. of Groningen, The Netherlands.
Abstract
In this talk, I will provide the state of the art on the use of the latest version of the coarse-grained Martini model[1] to simulate complex systems, including the possibility to capture chemical reactions[2], and provide a perspective on our current efforts to reach the whole cell level[3].
1. 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/s41592-021-01098-3
2. S. Sami, S.J. Marrink. Reactive Martini: Chemical reactions in coarse-grained molecular dynamics simulations. J. Chem. Theory Comput., 19, 4040–4046, 2023. doi:10.1021/acs.jctc.2c01186
3. J.A. Stevens, F. Grünewald, P.A.M. van Tilburg, M. König, B.R. Gilbert, T.A. Brier, Z.R. Thornburg, Z. Luthey-Schulten, S.J. Marrink. Molecular dynamics simulation of an entire cell. Frontiers in Chemistry 11, 2023. doi:10.3389/fchem.2023.1106495.
