Semi-Automated Modeling of Reaction States in Time-Resolved Serial Femtosecond Crystallography Using Molecular Dynamics Sampled Conformations

This repository contains the results from the study published in Structural Dynamics, which explores the use of molecular dynamics (MD) simulations to model reaction states in time-resolved serial femtosecond crystallography. In this approach, conformational samples generated by MD simulations are used as initial models for refinement against diffraction data for triggered states.