49 citations · 134 across the 3 of their papers we have counts for
3 papers
ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation
Horacio V. Guzman, Nikita Tretyakov, Hideki Kobayashi +6
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within…
A multi-resolution model to capture both global fluctuations of an enzyme and molecular recognition in the ligand-binding site
Aoife C. Fogarty, Raffaello Potestio, Kurt Kremer
In multi-resolution simulations, different system components are simultaneously modelled at different levels of resolution, these being smoothly coupled together. In the case of en…
Advantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulations
Karsten Kreis, Aoife C. Fogarty, Kurt Kremer +1
In adaptive resolution simulations, molecular fluids are modeled employing different levels of resolution in different subregions of the system. When traveling from one region to t…