https://www.selleckchem.com/products/hs-173.html
A well-tempered metadynamics-like bias is constructed as a function of these local variables. Indicator functions associated with the basins switch on and off the local biases so that the sampling is performed on a collection of low-dimensional CV spaces that are smoothly combined to generate an effectively high-dimensional bias. The unbiased Boltzmann distribution is recovered through reweighing, making the evaluation of conformational and thermodynamic properties straightforward. The decomposition of the free-energy landscape in local
Gefällt mir
Kommentar
Teilen
