With the ability to transport cargo molecules across cell membranes with low toxicity, cell-penetrating peptides (CPPs) have become promising candidates for next generation peptide-based drug delivery vectors. Over the past three decades since the first CPP was discovered, a great deal of work has been done on the cellular uptake mechanisms and the applications for the delivery of therapeutic molecules, and significant advances have been made. But so far, we still do not have a precise and unified understanding of the structure–activity relationship of the CPPs. Molecular dynamics (MD) simulations provide a method to reveal peptide–membrane interactions at the atomistic level and have become an effective complement to experiments. In this paper, we review the progress of the MD simulations on CPP–membrane interactions, including the computational methods and technical improvements in the MD simulations, the research achievements in the CPP internalization mechanism, CPP decoration and coupling, and the peptide-induced membrane reactions during the penetration process, as well as the comparison of simulated and experimental results.
Delay Tolerant Networks (DTNs) are unstable networks, where contemporaneous end to end paths don’t exist. This leads to the problem of how to route a packet from one node to another in such a network, involving whether to send a packet, when to send it and the energy consume control. The existing literature mainly focuses on the energy consumption of packet routing to a single destination node, seldom considering the influence of optimal choice about transmitting rate on network performance. The paper addresses this problem by modeling the packet delivery process of DTNs with multiple destinations adopting ordinary differential equations (ODEs). Furthermore, the tradeoff between delivery performance and energy consumption during packet delivery are mathematically characterized, proving that the maximization of tradeoff is a submodular function and an NP-hard problem. Then, an optimal control method called ‘patient routing’ is proposed to decide whether to send a packet and when the best time is through transmission probability and transmitting rate judgments. Before that time, the node will wait patiently. Our simulations reveal that the proposed routing can significantly reduce nodes energy consumption and achieve higher tradeoff over the other three routings.
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