Biosketch

As trained physical chemist (PhD in 1994), Siewert-Jan Marrink specialized in the use of computational modelling. Central aims of his research are: i) to unravel the lateral organization principles of biological membranes, and ii) to develop efficient computational models to simulate molecular processes. Siewert-Jan's group is well known for the development of the Martini model, a coarse-grained force field for biomolecular simulations, and has contributed fundamental understanding of membrane-related processes such as fusion, domain formation, and membrane protein activity. He is also credited with several methodological advances, including development of pioneering multi-scale simulation algorithms, and high-throughput tools. His main current research areas include:

• Cell membrane complexity: elucidation of the impact of complexity and crowdedness on the functioning of cell membranes;

• Computational microscopy: establishing efficient multi-resolution models to simulate and visualize cellular processes across large spatio-temporal scales;

• Self-assembling materials: computational design of self-assembling bio-inspired materials.

Three top publications 2017-2022

1. Souza PCT, Alessandri R, Barnoud J, ……... & Marrink SJ (2021) Martini 3: a general purpose force field for coarse-grained molecular dynamics. Nature Methods 18: 382–388 DOI: doi:org/10.1038/s41592-021-01098-3

Culmination of the Martini development with a fully recalibrated model for general purpose molecular dynamics simulations. The recalibrated model widens the scope from cellular processes all the way to material science applications.

2. Pezeshkian W, Konig M, Wassenaar TA & Marrink SJ (2020) Backmapping triangulated surfaces to coarse-grained membrane models. Nature Communications 11: 2296 DOI: doi.org/10.1038/s41467-020-16094-y

The first linking of cell-scale continuum membrane models to molecularly detailed ones, which opens the way to perform simulations of entire organelles up to the whole-cell level.

3. Souza PCT, Thallmair S, Conflitti P, …….., Raniolo S, Limongelli V & Marrink SJ (2020) Protein–ligand binding with the coarse-grained Martini model. Nature Communications 11: 3714 DOI: doi:10.1038/s41467-020-17437-5

The novel application of the Martini force field in the area of protein-ligand binding, opening the way to high-throughput drug screening by combining the speed of docking approaches with the inherent accuracy of molecular dynamics.