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2020-01-17 09:21:58

Dear Quchempedia crunchers!

First generation of our newly generated small molecules is almost finished. Thanks again.

We have two propositions for the new phase of calculations :

1. Make a pause (maybe a month or so), in order to parse and treat the recent calculations, learn from the success and failures of the calculations and then generate new small molecules. Probably with a little bit more than 9 atoms.

2. Take some of the newly generated compounds, add them to a core (BTX) used in the chemistry lab here in Angers (see the abstract of this article!divAbstract) to demonstrate how we can use our newly generated molecules inside a real system, to show how a fragment can modify the core properties and to serve as a screening example. These calculations are very interesting and can lead to very nice applications (drugs and materials).

Beware that the second choice, means that the molecules will have more than 9 heavy atoms, probably more than 30 and so calculations could take days. The good news is that the next workunits will implement checkpointing. Boinc will not be able to display the real level of progress and will think that the calculation starts again from the beginning. But we've run some tests and the calculations restart from the very last step. The expected calculation times will always be very approximate and unreliable, we will voluntarily choose a slightly high value.

If you choose the first option, we will calculate the BTX ones with our private ressources and we will post a news when we will have treated and generated new small molecules.

Thank you for giving your choices and opinions under this post.

Thomas and Benoit

Bill F
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