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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!

Tristan Croll

3,610 subscribers

14,378 views • 3 years ago •via X (Twitter)

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7 Comments

Tom Marlovits3 years ago

Fantastic!

Felipe Merino 🇨🇱 🇩🇪3 years ago

That's very clever, super cool!

Dominik3 years ago

Looks amazing!

Alex Klotz3 years ago

CAN BENZENE RINGS LINK LIKE THAT?

Tristan Croll3 years ago

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...

Thibault Tubiana3 years ago

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

Jan Binovsky3 years ago

yes yes yes! Thank you for your hard work 🙏

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