11 November 2015 3 799 Report

I've performed many umbrella sampling and meta-dynamics simulations to report the interaction energies (free energy of association, for example) of proteins. However, I am curious as to how useful the potential energy values generated by Gromacs could be? If I record the rotational motion of protein A against protein B (part of a dimer) and report how the potential energy changes as a function of rotation, how, useful is this? 

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