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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 次观看 • 3 年前 •via X (Twitter)

7 条评论

Tom Marlovits 的头像
Tom Marlovits3 年前

Fantastic!

Felipe Merino 🇨🇱 🇩🇪 的头像
Felipe Merino 🇨🇱 🇩🇪3 年前

That's very clever, super cool!

Dominik 的头像
Dominik3 年前

Looks amazing!

Alex Klotz 的头像
Alex Klotz3 年前

CAN BENZENE RINGS LINK LIKE THAT?

Tristan Croll 的头像
Tristan Croll3 年前

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 的头像
Thibault Tubiana3 年前

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

Jan Binovsky 的头像
Jan Binovsky3 年前

yes yes yes! Thank you for your hard work 🙏

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