Hybrid computational methods combining experimental information with molecular dynamics

A goal of structural biology is to understand how macromolecules carry out their biological roles by identifying their metastable states, mechanisms of action, pathways leading to conformational changes, and the thermodynamic and kinetic relationships between those states. Integrative modeling brings structural insights into systems where traditional structure determination approaches cannot help. We focus on the synergies and challenges of integrative modeling combining experimental data with molecular dynamics simulations.