Our Computation Core provides access to leading edge theory and simulation capability in atomistic molecular dynamics, coarse-graining, and multiscale modeling. The major current focus of this core facility is on modeling HIV capsid assembly and stability, but the Computation Core facility expertise is available to all Center participants. Molecular dynamics capabilities include force field development and access to all major biomolecular MD simulation packages. Coarse-graining and multiscale modeling studies are carried out using specialized methods and codes developed in the Voth group, with a particular focus on relating coarse-grained models to the underlying molecular-scale interactions. The Computation Core also has access to substantial computational resources, both in house and at the major national supercomputer centers.