Molecular Dynamics Flexible Fitting
The molecular dynamics flexible fitting (MDFF) method can be used to flexibly fit atomic structures into density maps. The method consists of adding external forces proportional to the gradient of the density map into a molecular dynamics (MD) simulation of the atomic structure.
xMDFF for X-ray CrystallographyxMDFF is an MDFF-based approach for determining structures from low-resolution crystallographic data. xMDFF employs a real-space refinement scheme that flexibly fits atomic models into an iteratively updating electron density map. It addresses significant large-scale deformations of the initial model to fit the low-resolution density.
Use the menu above to navigate the MDFF website. For examples of MDFF applications, visit the websites on the research projects page.
