The simulation for Proteins@Home and FightAids@Home does a variation of this. I am a member of World Community Grid since it started and I contributed all these years to it. Basically they are folding proteins looking for some specific energy levels to bind onto the virus and keep it busy.
Very very interesting field. Do you have specific software for such simulations? Is it open source or how does it work?
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We use software called NAMD for molecular Dynamics simulations and vmd for visualization. Yes it is open source. Actually regarding it's working it's a very detailed thing. I am writing a MD series articles. But now in dormant mode. In short we are solving Newton's equations of motions of these molecular systems. Let me know if you need more details. The computations are very heavy by the way depending on your system.