Leili Javidpour

TL;DR: A novel combination of discontinuous molecular dynamics and the Langevin equation, together with an intermediate-resolution model of proteins, is used to carry out long simulations in order to study transport of proteins in nanopores and proposes a novel and general "phase diagram" that describes qualitatively the effect of h, T, and interaction potentials with the walls on the diffusivity D of a protein.

TL;DR: Discontinuous molecular dynamics simulations, together with the protein intermediate resolution model, an intermediate-resolution model of proteins, are used to carry out several microsecond-long simulations and study folding transition and stability of alpha-de novo-designed proteins in slit nanopores.

TL;DR: In this paper, a theoretical model based on a thin charged spherical shell and multivalent ions within the "dressed multivalent ion" approximation, yielding their distribution across the shell and the corresponding electrostatic (osmotic) pressure acting on the shell, is compared with extensive implicit Monte-Carlo simulations.

TL;DR: A theoretical model based on a thin charged spherical shell and multivalent ions within the "dressed multivalent ion" approximation is compared with extensive implicit Monte-Carlo simulations and provides an explanation for the high sensitivity of viral shell stability and self-assembly of viral capsid shells on the ionic environment.

TL;DR: In this article, the electrostatic interactions between the surface of a single charged electret fibre and a model of the SARS-CoV-2 virus were investigated using Poisson-Boltzmann electrostatics coupled with a detailed spike protein charge regulation model.