Prediction and validation of diffusion coefficients in a model drug delivery system using microsecond atomistic molecular dynamics simulation and vapour sorption analysis

摘要: Diffusion of small to medium sized molecules in polymeric medical device materials underlies a broad range public health concerns related unintended leaching from or uptake into implantable devices. However, obtaining accurate diffusion coefficients for such systems at physiological temperature represents formidable challenge, both experimentally and computationally. While molecular dynamics simulation has been used accurately predict the coefficients, D, handful gases various polymers, this success not extended larger than gases, e.g., condensable vapours, liquids, drugs. We present atomistic predictions model drug eluting system that represent dramatic improvement accuracy compared previous comparable systems. find that, simulations insufficient duration, sub-diffusive can lead over-prediction D. useful metrics monitoring extent explore how these correlate error also identify relationship between fast our system, which may serve as means more rapidly slowly diffusing Our work provides important precedent essential insights utilizing condensed soft matter