As someone who previously did research in MD and simulating protein kinematics and binding, may I ask what you who are in the field today think about the complement so to speak - doing synthetic structures from 3D templates? Like David Baker's lab (I haven't been keeping track, to me it seemed like he was the only one in the world going all-in on this).
I think MD is a big waste of time and resources for nearly all problems, even free energy prediction. Maybe useful for studying kinetics of sub forms, ala Pande. Baker and deep mind lead the field with many ankle biters nipping at their heels. It's al proceeding roughly as I expected when I did casp in 03-04
