Martini Solar Cells

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Last Updated: Monday, 18 September 2017 10:39

Martini is also suited for non-biological applications. Check out our latest work on bulk heterojunction morphologies for organic solar cells. Mixtures of poly(3-hexyl-thiophene) (P3HT) and phenyl-C61-butyric acid methyl ester (PCBM), solvated in chlorobenzene, slowly dried and cooked to perfection !

R. Alessandri, J.J. Uusitalo, A.H. De Vries, R.W.A. Havenith, S.J. Marrink. Bulk Heterojunction Morphologies with Atomistic Resolution from Coarse-Grain Solvent Evaporation Simulations. JACS, 139:3697–3705, 2017. open access

NEW ! Want to get a more concrete idea of what this is about? Check the associated ACS LiveSlides presentation !

TIP ! Check the newest downloads if you want to try the simulations yourself !

Polarizable water model

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Last Updated: Monday, 18 September 2017 10:39

A refined polarizable water model is now available, developed by the group of Jens Smiatek. The new model improves the behavior of Martini with long range electrostatic interactions. Available from the download section. See: J. Michalowsky, L.V. Schäfer, C. Holm, J. Smiatek. http://dx.doi.org/10.1063/1.4974833 for details.

CNT mediated membrane fusion

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Last Updated: Monday, 18 September 2017 10:39
Joining a Martini workshop can pave the way to cool simulations and a nice paper:
 
R.M. Bhaskara, S.M. Linker, M. Vögele, J. Köfinger, G. Hummer. Carbon Nanotubes Mediate Fusion of Lipid Vesicles. ACS Nano, Article ASAP. DOI:10.1021/acsnano.6b05434

STiRreD Martini

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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

GPCRs in action

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Last Updated: Monday, 18 September 2017 10:39

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

Replica exchange umbrella sampling

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Last Updated: Monday, 18 September 2017 10:39

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:

J. Domanski, G. Hedger, R.B. Best, P.J. Stansfeld, and M.S.P. Sansom. Convergence and sampling in determining free energy landscapes for membrane protein association. J. Phys. Chem. B, Just Accepted. doi:10.1021/acs.jpcb.6b08445