Our electrostatically based CG model has been found to be extremely useful in studies of structure-function relationships in large biological assemblies, where it is almost impossible to determine and analyze the origin of the functional coupling using traditional brute-force simulation approaches.
Several cellular phenomena like the mechano-chemical coupling in the rotational motor F1
action of the voltage-gated ion-channels3
and unstalling of the nascent peptide in the ribosome-translocon assembly4
have been studied to elucidate the underlying physical principles driving the functional directionality in such complexes.
Similarly we were able recently to provide the first structure based reproduction of the directionality of myosin V5