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The thing is that many of these things just can’t be measured directly. You can use the information from the simulation to get a deeper understanding of e.g. some receptors (as was done), and use that information for something else. For example to optimize a binder for the receptor, or to manipulate the tonic signalling. But that’s then often a paper building onto the findings from the simulation.
You can create an email alias for your Microsoft account and then only enable login from that account. If you then do not use that email for anything but the login, you should be pretty safe from credential stuffing attacks.
I had a very similar issue with multiple failed login attempts and changing my login email stopped it right away.