MDVoxelSegmentation
- Details
- Last Updated: Saturday, 17 October 2020 13:06
Working with large systems containing multiple bilayers or other dynamic macroscopic objects? Check out the new MDVoxelSegmentation tool.
Bottom up versus top down
- Details
- Last Updated: Tuesday, 22 September 2020 12:05
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
- Details
- Last Updated: Thursday, 17 September 2020 11:29
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
- Details
- Last Updated: Wednesday, 09 September 2020 14:56
Martini 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
- Details
- Last Updated: Tuesday, 08 September 2020 16:03
Interested 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
- Details
- Last Updated: Thursday, 13 August 2020 09:42
T
he 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