Digichem

We are very excited to announce the release version of Digichem 7.0 🎉 To celebrate, we're offering 1 month completely free to all new users. Head to digi-chem.co.uk/get-started-ye… to manage your computational chemistry workflow and accelerate your research #digichem

Four DFT NMR calculations based on an initial conformer search of Caffeine. Even relatively minor structural changes (just CH3 rotations here) can lead to measurable changes in properties under the right conditions!

The latest Digichem release is out now digi-chem.co.uk/get-started-ye… ! Version 7.4 adds support for conformational searching using the CREST and CENSO engines of the Grimme group. See how it impacts the excited states of a classic emitter below!

@dil_exe Happy new year! Hmm good question, anything up to 1000 atoms (ish) is comfortably within normal DFT capability, beyond that you tend to need specialist DFT methods but these can go up to 3000 atoms or so! So for a protein on the smaller end definitely!

@DigichemProject Happy New Year. Nice to see these updates. Can we incorporate larger molecules, say proteins?

Happy new year all! (We're not late are we?) Anyway to celebrate we've released Digichem 7.3, aka the NMR release! Head to digi-chem.co.uk to start running Digichem NMR simulations using Gaussian, Orca, Turbomole, and PySCF.

One day we'll figure out why Twitter mangles some images, until then here's a repost

6,6-Dibromindigo is an important historical dye that famously could only be harvested from sea snails, making it extremely valuable. Fortunately, synthetic dyes have now largely replaced it, leaving the snails to do important snail things! Calculated with #digichem 7 and #blender

An important drug molecule for sufferers of asthma, Montelukast is one of the medications used for long-term treatment of this respiratory condition. Here, we have a peak at the molecule's structure in 3D. Calculated with #digichem7 and #blender.

On today's episode of🔎Digiwatch:🔎 Detection of explosive compounds using organic emitters in this contribution from the Turnbull and @ezc_group groups, featuring frontier molecular orbital calculations from Digichem. Read the full paper here: doi.org/10.1002/adsr.2…!

Today we're having a look at the structure of Raltegravir, an important anti-viral medication used in the treatment of HIV/AIDS. Calculated here in 3D with #Digichem 7 and #blender.

A sneak peak of some of the NMR upgrades scheduled for Digichem 7.3, featuring a new algorithm for the detection of spin-spin coupling around symmetric rings. Thanks to Pyridine for modelling for us today and highlighting the big change this makes!

And here with some slightly less cursed images!

Everyone, please say hi to NanoKid! This intrepid little fellow is a member of the NanoPutians; molecules designed by the @DrJamesTour group to look like people (mostly for educational purposes, but surely also for fun!). Calculated here in 3D with #Digichem 7 and #blender.

Happy update day Digichemers! v7.2.0 is out now, featuring a host of improvements and bugfixes. Not got your copy yet? Sign up for the free 1-month trial today! Did I mention it's free? zurl.co/WYHPn PS, you can read the patch notes here: zurl.co/Xu6PV

Congratulations to @Janine_812, @SenWu11, and @FatahiMahni for their paper accepted in Adv. Optical Mater. @AdvPortfolio (dx.doi.org/10.1002/adom.2…) on spirofluorene-decorated #dikta in collab w/@braeselab & the group of Ifor Samuel. @StAndrewsChem @StAndrewsOsc @TADFSolutionsDF

A quick showcase of Digichem's NMR prediction capabilities, here recreating an experimental 1H NMR spectrum in DMSO using the Orca calculation engine. Not bad for a first try! Experimental spectrum is published here: zurl.co/lbsnV

After being blown away by our last entry in this cool molecular series, we're back once again with another propellane! With it's greater blade area, [2.2.2]propellane is a real breath of fresh air, and we're big fans! Rendered with #digichem 7 and #blender.

On today's episode of🔎Digiwatch:🔎 A very cool paracyclophane bridged emitter for circularly polarised light from the Pal, Zhang, and Zysman-Colman groups. Featuring Digichem powered calculations of electronic excited states, read the full paper here: zurl.co/kKUKK

Out now: Digichem 7.0.3! This minor bugfix version fixes the default rendering engine being set to VMD (even when it wasn't available). The #Blender based Batoms renderer is now correctly set as the default, but of course you can manually change if you like (see attached image).

When scientists talk about molecules 'inspired by nature', this isn't normally what they mean! Named 'Sulflower' for it's resemblance to the plant, rather than being harvested from it, we still couldn't resist taking a closer look! Rendered with #digichem 7 and #blender.

We're big 'fans' of this little molecule! Part of the propellane family, so called because of their resemblance to aircraft propellers, we take a sneak peak at this one's FMOs. Rendered with #digichem 7 and #blender