The focused confinement method (FCM) is a reaction coordinate-free simulation approach
for the calculation of conformational free-energy differences in explicit solvent. The method …

We introduce the focused confinement method, a reaction coordinate-free simulation
approach for the calculation of conformational free energies. These are obtained in a series …

Hemagglutinin (HA) mediates membrane fusion, a crucial step during influenza virus cell
entry. How many HAs are needed for this process is still subject to debate. To aid in this …

In most technological applications involving liquids or gases interacting with solids, the first
event is the adsorption of molecules onto a solid surface. Here, we focus on the theoretical …

The confinement method is a robust and conceptually simple free energy simulation method
that allows the calculation of conformational free energy differences between highly …

This work uses molecular dynamics simulations and enhanced sampling methods to
investigate both the qualitative and quantitative properties of biomolecular systems …

Hemagglutinin (HA) is a viral membrane protein responsible for the initial steps of the entry
of influenza virus into the host cell. It mediates binding of the virus particle to the host cell …