Marcello Sega

TL;DR: A Hamilton-Jacobi variational principle is derived from the solution of the Fokker-Planck equation in terms of a path integral that is able to compute the most probable pathway of folding.

TL;DR: The aggregation behavior of two bile acid salts has been studied in their aqueous solutions of three different concentrations by means of molecular dynamics computer simulations and has revealed that, due to their molecular structure, which is markedly different from that of the ordinary aliphatic surfactants, the bile ions form rather different aggregates than the usual spherical micelles.

TL;DR: A theoretical approach to the protein-folding problem based on out-of-equilibrium stochastic dynamics is developed, and the computational difficulties related to the existence of large time scale gaps are removed, and simulating the entire reaction in atomistic details using existing computers becomes feasible.

TL;DR: A fast and accurate method that allows to simulate the presence of an arbitrary number of interfaces of arbitrary shape, each characterized by a different dielectric permittivity in one-, two-, and three-dimensional periodic boundary conditions.

TL;DR: The observed preferences of the relative arrangement of the neighboring ions and of the aggregate shapes as well as the differences observed in the behavior of the two bile ions studied in these respects are traced back to the molecular structure of these ions.