MD simulations reveal chaos in electron transport

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Last Updated: Monday, 18 September 2017 10:39

Using Martini, we were able to simulate the spontaneous binding and unbinding of electron carriers to photosystem II, one of the key protein complexes in photosynthesis. For more details, please see the full paper:

F.J. van Eerden, M.N. Melo, P.W.J.M. Frederix, X. Periole, S.J. Marrink. Exchange pathways of plastoquinone and plastoquinol in the photosystem II complex. Nature Commun. 8:15214, 2017. http://rdcu.be/rU3i

or check out the various press releases (including a cool movie):

cover art PLQ

Announcing the 2017 Martini Coarse-Graining Workshop

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Last Updated: Monday, 18 September 2017 10:39

Are you impressed by the interesting science done by using the Martini coarse-grained model, and do you want to hear from the developers about the philosophy, background, current, and future developments of Martini? Moreover, do you want to practice coarse-graining skills under the guidance of Martini experts? The Martini summerschool is the place for you!

Registration closed

Read more: Announcing the 2017 Martini Coarse-Graining Workshop

DNA nanopores

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Last Updated: Monday, 18 September 2017 10:39

DNA origami pore in bilayer

A nice application of the Martini DNA model in assessing properties of membrane spanning DNA-based nanopores:

Maingi et al., Nature Comm. 14784 (2017). doi:10.1038/ncomms14784

Intoxicated MscL (too many Martinis ?)

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Last Updated: Monday, 18 September 2017 10:39

MscL opened in silico

Membrane mediated effects of alcohols on MscL function revealed using
high throughput, 600+, Martini simulations.

M.N. Melo, C. Arnarez, H. Sikkema, N. Kumar, M. Walko, H.J.C. Berendsen, A. Kocer, S.J. Marrink, H.I. Ingólfsson. High-throughput simulations reveal membrane-mediated effects of alcohols on MscL gating. JACS, 139:2664–2671, 2017. open access

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.