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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

Tom Marlovitsvor 3 Jahren
Fantastic!

Felipe Merino 🇨🇱 🇩🇪vor 3 Jahren
That's very clever, super cool!

Dominikvor 3 Jahren
Looks amazing!

Alex Klotzvor 3 Jahren
CAN BENZENE RINGS LINK LIKE THAT?

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...

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 🤣

Jan Binovskyvor 3 Jahren
yes yes yes! Thank you for your hard work 🙏
