Siva Dasetty

Aug 22, 2023 | dx.doi.org | Siva Dasetty |Diya Gandhi |junhee lee |Andrew Ferguson

The typically rugged nature of molecular free-energy landscapes can frustrate efficient sampling of the thermodynamically relevant phase space due to the presence of high free-energy barriers. Enhanced sampling techniques can improve phase space exploration by accelerating sampling along particular collective variables (CVs). A number of techniques exist for the data-driven discovery of CVs parametrizing the important large-scale motions of the system.