polyply-image3.jpgGenerating input files and realistic starting coordinates for complex multi-component simulations is often a major bottleneck, especially for high throughput protocols. To eliminate this bottleneck, we present the polyply software suite that provides 1) a multi-scale graph matching algorithm designed to generate parameters quickly and for arbitrarily complex polymeric topologies, and 2) a generic multi-scale random walk protocol capable of setting up complex systems efficiently and independent of the target force-field or model resolution.

We demonstrate the power of polyply by setting up a number of complex systems, including a liquid-liquid phase separated polymer system inside a lipid vesicle. For details, see Grünewald et al., Nature Commun. 2022.

Massive MuMMI Martinis

A huge consortium effort from the Livermore Lab on RAS dynamics, featuring a staggering 120,000 independent Martini simulations, has now been published: Ingolfsson et al., PNAS, 2022.

Impressive work based on the MuMMI (Multiscale Machine-learned Modeling Infrastructure) workflow.


Small molecules

adts202100391-gra-0001-m.jpgA good start of the new year: Our paper on how to parameterise small molecules with Martini 3 is now published !

You can read about best practices on chosing bead types, handling constraints, and selecting virtual sites for planar compounds, as well as find a large table with best bead types for a wide selection of chemical fragments and numerous validated topologies for small compounds.

Alessandri et al., Adv. Theory & Simul. 2100391.

GPCR-arrestin complex formation

toc2.pngMartini-based simulations capture the spontaneous binding of beta-arrestin2 to beta2-adrenergic receptor in a similar pose as the crystallographically resolved structure of rhodopsin/arresin-1. Cool !

See the paper from Pluhackova et al.:

The complex formation is found to be dependent on specific lipids, as well as on phosphorylation state. Parameters for phosphorylated serine and threonine in the framework of Martini 2/2P are provided in the SI.

Cell-scale membrane envelope



From the lab of Tajkhorshid: a protocol for setting up simulations of cell-scale membrane envelopes, using Martini.

Paving the way for whole cell simulations !

See Vermaas et al., JCIM, online, for details.