Free-energy profiles, and associated enthalpic and entropic components, providing atomistic-resolution insights into the mechanisms (thermodynamics and kinetics) of the shuttling processes in rotaxanes.
A metadynamics study unravels the pH-triggered release mechanism and binding energy of the doxorubicin drug to TiO2 nanoparticles functionalized with TETT ligands.
Human serum albumin (HSA) is an allosteric protein that can change conformation state through low energy barriers, being the most prominent protein in blood plasma, responsible for the maintenance of blood viscosity and transport of endogenous and exogenous molecules.
A synergistic integration of molecular dynamics, enhanced sampling, and data analysis has elucidated, at atomistic resolution, the key factors governing monomer exchange dynamics in synthetic ureido-pyrimidone supramolecular polymers.
Dissecting how and why a single E76K mutation alters the probability densities of the conformational ensemble of SHP2 with enhanced sampling metadynamics simulations.