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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!

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Tristan Croll

3,610 subscribers

14,378 görüntüleme • 3 yıl önce •via X (Twitter)

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Tom Marlovits profil fotoğrafı
Tom Marlovits3 yıl önce

Fantastic!

Felipe Merino 🇨🇱 🇩🇪 profil fotoğrafı
Felipe Merino 🇨🇱 🇩🇪3 yıl önce

That's very clever, super cool!

Dominik profil fotoğrafı
Dominik3 yıl önce

Looks amazing!

Alex Klotz profil fotoğrafı
Alex Klotz3 yıl önce

CAN BENZENE RINGS LINK LIKE THAT?

Tristan Croll profil fotoğrafı
Tristan Croll3 yıl önce

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 Tubiana profil fotoğrafı
Thibault Tubiana3 yıl önce

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

Jan Binovsky profil fotoğrafı
Jan Binovsky3 yıl önce

yes yes yes! Thank you for your hard work 🙏

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