Bottom up versus top down

Cool paper on the phase behavior of liquid crystals, demonstrating the transferability of Martini, outperforming bottom up models:

T.D. Potter, M. Walker, M.R. Wilson. Self-assembly and mesophase formation in a non-ionic chromonic liquid crystal: insights from bottom-up and top-down coarse-grained simulation models. Soft Matter, 2020. online.

Cholesterol artefacts

Be aware of using proper mdp settings when simulating cholesterol, as it might cause artificial phase separation if you don't, according to Javanainen et al: arXiv:2009.07767

Organic semiconductors

bhj-martini.jpgMartini is not only suitable to simulate biomolecular processes, but also increasingly to study material properties. Check the latest paper from our group on resolving the impact of polar side chains on electronic and structural properties of donor-acceptor (DA) interfaces of organic semiconductors:

Alessandri et al., Advanced Funct. Materials, 2020, online.

Piezo lipid fingerprints

piezo-martini.jpgInterested in mechosensitive channels or protein-lipid interplay ?

Read about specific protein-lipid interactions of Piezo1, a mechanically gated  ion channel, combining electrophysiology and mutagenesis experiments with CG simulations:

Buyan et al., Biophys. J., 2020, online

Druggable Martini

Tpathways.pnghe forthcoming Martini 3.0 forcefield opens the way to high-throughput drug screening. Unbiased simulations show reversible binding of a large variety of ligands to both soluble and membrane-embedded proteins, reproducing known pathways and binding sites, as well as correct binding free energies.

For details, see: Souza et al., "Protein–ligand binding with the coarse-grained Martini model", Nature Commun. 11, 3714, 2020. doi:10.1038/s41467-020-17437-5

Titratable Martini


Even protons do not escape our coarse-graining strategy! See how Martini protons hop around in a pH dependent way, protonating amino acids, fatty acids, or titratable groups of dendrimers.

F. Grunewald et al., Titratable Martini Model for Constant pH Simulations. J. Chem. Phys, 2020. doi:10.1063/5.0014258