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Sneak preview for the die-hards still persevering with this increasingly weird site... a little more work needed at the front end, but I've finally gotten around to implementing soft-core nonbonded potentials in ISOLDE. Will be much much easier to recover from severe clashes!

14,378 Aufrufe • vor 3 Jahren •via X (Twitter)

7 Kommentare

Profilbild von Tom Marlovits
Tom Marlovitsvor 3 Jahren

Fantastic!

Profilbild von Felipe Merino 🇨🇱 🇩🇪
Felipe Merino 🇨🇱 🇩🇪vor 3 Jahren

That's very clever, super cool!

Profilbild von Dominik
Dominikvor 3 Jahren

Looks amazing!

Profilbild von Alex Klotz
Alex Klotzvor 3 Jahren

CAN BENZENE RINGS LINK LIKE THAT?

Profilbild von Tristan Croll
Tristan Crollvor 3 Jahren

In reality? No. In MD, however... if you start with a bad enough clash, then you can get this sort of weirdness (because the short-range van der Waals potential beats bond strength by orders of magnitude). Can also cause energy minimisation to fail entirely...

Profilbild von Thibault Tubiana
Thibault Tubianavor 3 Jahren

I'm amazed everytime you show a new ISOLDE Feature... This will be SO usefull, especially with my multimeric alphafold models ahahah 🤣

Profilbild von Jan Binovsky
Jan Binovskyvor 3 Jahren

yes yes yes! Thank you for your hard work 🙏

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