CNT mediated membrane fusion
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- Last Updated: Monday, 18 September 2017 10:39
Cool stuff! Dry Martini coupled to stochastic rotational dynamics to account for solvent hydrodynamics:
A. Zgorski, E. Lyman. Toward Hydrodynamics with Solvent Free Lipid Models: STRD Martini. Biophys. J. 111:2689–2697, 2016. doi:10.1016/j.bpj.2016.11.010
A topical review on CG simulations of GPCRs, featuring many Martini-based works, is now online at ACS Chemical Reviews:
X. Periole. Interplay of G Protein-Coupled Receptors with the Membrane: Insights from Supra-Atomic Coarse Grain Molecular Dynamics Simulations. Chem Rev. Article ASAP. doi:10.1021/acs.chemrev.6b00344
Another paper from the Sansom lab showing how protein-protein and protein-lipid PMFs with MARTINI can be efficiently obtained using replica-exchange umbrella sampling:
We proudly present the most recent work of F. J. van Eerden a PhD student in our lab, soon to graduate.
F.J. van Eerden, T. van den Berg, P.W.J.M. Frederix, D.H. de Jong, X. Periole, S.J. Marrink. Molecular dynamics of photosystem II embedded in the thylakoid membrane. JPCB,2016, Accepted Manuscript. doi:10.1021/acs.jpcb.6b06865
Check out this paper, a nice example of how metadynamics can be combined with Martini for efficient sampling of protein-protein binding free energies:
M. Lelimousin, V. Limongelli, and M.S.P. Sansom. Conformational changes in the epidermal growth factor receptor: role of the transmembrane domain investigated by Coarse-Grained metadynamics free energy calculations. J. Am. Chem. Soc., Just Accepted. doi:10.1021/jacs.6b05602