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Can some explain why you can't just run a simulation simulating the forces between the amino acids, and let the protein curl up based on those forces?
by Ono-Sendai 6y ago
Can some explain why you can't just run a simulation simulating the forces between the amino acids, and let the protein curl up based on those forces?
- isoprophlex 6y agoAccurate modelling on such a detailed level becomes intractable due to long time scales needed for folding, and the presence of forces that are not adequately described at the "ball and spring" level of abstraction that molecular mechanics simulation usually employs. Its better to abstract everything away by a neural net, apparently...
- MarkMc 6y agoJason Crawford answers your question here: https://twitter.com/jasoncrawford/status/1333576261877125121?s=19 https://twitter.com/jasoncrawford/status/1333576261877125121... Short answer: it's extremely computationally expensive