We collaborate with experimentalists on modeling metabolite fibrils, containing single amino acids or nucleobases, which are responsible for metabolite disorders. (1) We use molecular dynamics (MD) simulations to model the stability of different fibrils in an aqueous environment. (2) We modeled how polyphenols can inhibit formation of these fibrils. (3) We examine how some metabolite crystals interact with cellular membranes to elucidate how these fibrils contribute to necrosis, thus elucidating the mechanisms of these metabolite disorders. (4) Finally, we use a model heptapeptide folded in two different states to protein misfolding illnesses to determine stability of pathological protein misfolds.
Řehák et al. (Sun,) studied this question.