Allosteric pathway unravelled
- Last Updated: Wednesday, 20 November 2019 22:00
Martini-based simulations of a superoxide dismutase protein reveal an allosteric pathway involving an important mutation site. Apart from the biological relevance of this finding, the study is a showcase of how the new Martini 3.0 model is able to capture allosteric coupling in proteins. For details, see: P.C.T. Souza, S. Thallmair, S.J. Marrink, R. Mera-Adasme. An Allosteric Pathway in SOD1 Unravels the Molecular Mechanism of the G93A ALS-Linked Mutation. J. Phys. Chem. Letters, Just Accepted, 2019. doi.org/10.1021/acs.jpclett.9b02868
Martini workshop 2020
- Last Updated: Tuesday, 19 November 2019 11:00
Save the date ! Forthcoming summer we will host the next Martini workshop, 23-28 August 2020 in Groningen, The Netherlands. Aimed at PhD students and postdocs that want to learn the ins and outs of the Martini force field, with lectures by the main Martini developers in the morning and hands-on computer practicals in the afternoon. Registration will open early 2020, please keep an eye on this website for announcements.
Coupling Dry Martini with Lattice Boltzmann
- Last Updated: Friday, 15 November 2019 13:19
Brandner et al. developed a cool new method for the coupling between Dry Martini and Lattice Boltzmann Molecular Dynamics in order to include naturally hydrodynamic interactions in implicit solvent simulations of lipid systems. For details, see: Brandner et al., Scientific Reports 9, 16450 (2019).
Chemical compound space
- Last Updated: Monday, 28 October 2019 20:25
The team of Bereau published an interesting evaluation of the chemical space that can be represented by the MARTINI bead family. For details, see: Kanakal & Bereau, J. Chem. Phys. 51, 164106 (2019); https://doi.org/10.1063/1.5119101
In memoriam Herman Berendsen
- Last Updated: Wednesday, 09 October 2019 18:31
Herman Berendsen, one of the founding fathers of molecular modeling, passed away last Monday at the respectable age of 85.
We will miss him, but his legacy is large and will last for generations to come.