X-ray crystallography provides a snapshot of a molecular structure. This works well for rigid structures, like crystals, but it cannot completely capture the structure of a molecule with moving parts, like a protein. In this video, Simbios postdoctoral fellow, Timothy Fenn, PhD, describes a new algorithm he has developed to integrate molecular dynamics simulations with x-ray crystallography to address this problem.
This algorithm is part of a software package called Force Field X, available at [ Ссылка ]. Read more about this method in the article "Polarizable Atomic Multipole X-Ray Refinement: Particle Mesh Ewald Electrostatics for Macromolecular Crystals" ([ Ссылка ]).
Learn more about Simbios research on physics-based simulations of biological structures at [ Ссылка ].
