Hidden hydrophobicity impacts polymer immunogenicity

Abstract

The hidden hydrophobicity of conventional polymers widely considered as hydrophilic is closely related to their immunogenicity when they are conjugated to immunogenic proteins.

Electrical Conductivity of Subsurface Ocean Analogue Solutions from Molecular Dynamics Simulations

“…We used the final configuration at the target temperature from the NVT run as the input structure for a 300 ns NPT run at the desired pressure. This NVT -then- NPT simulation strategy has been shown to more accurately estimate the particle motion at the given conditions than either ensemble alone. − The diffusion coefficient for ions is linearly proportional to the mean-squared displacement versus time D normals normale normall normalf = 1 6 lim t → ∞ normald d t false⟨ false[ r i ( t ) − r i ( 0 ) false] 2 false⟩ The electrical conductivity σ, in S/m, was computed from the diffusion coefficients of both cations ( D + ) and anions ( D – ) using the Nernst–Einstein relation σ = N normalp normala normali normalr e 2 V k B T ( q + 2 D + + q − 2 D − ) with N pair the number of ion pairs in the simulation box, e the electron charge, V the output simulation box volume, k B the Boltzmann constant, T the temperature, and q ± the effective charge state for each type of ion.…”

Molecular behavior of silicone adhesive at buried polymer interface studied by molecular dynamics simulation and sum frequency generation vibrational spectroscopy

“…To quantify g-GPS interactions with PET and PDMS layers, the free energy was estimated using both methods of umbrella sampling 32 and alchemical free energy perturbation. 34,35 To reduce computational load, a two-layer (Fig. 2c) system was established using a similar heating/annealing protocol as the 3layer system.…”

“…With this approach, the reason why g-GPS molecules segregate to the interface and prefer to stay at the interface can be addressed. The solvation free energies [34][35][36] of the system at different g-GPS methoxy group orientations were computed to deduce the preferred absolute orientation of the methoxy groups at the interface. The results obtained from computer simulation can be correlated to and validate those determined from SFG results.…”

Self-Assembled Nanobiomaterials for Combination Immunotherapy

“…Further, new therapeutic strategies are being developed to utilize the intrinsic immunogenic properties of polymers . Efforts are being made to understand the effect of their structural aspects contributing to immunogenicity . Thus, designing polymeric biomaterials by incorporating both self-assembling behavior and immunogenic components may amplify the immune response in conjunction with therapeutic agents.…”