Layered titanate nanostructures are uniquely suited to large-scale application in energy science due to their inexpensive processing, ease of synthesis, and their versatility to be ion-exchanged with specific elements. The quantity and scope of experimental literature that exists for these porous, ion-exchangeable nanostructures is not matched in the computational studies available; we have expanded the boundaries of both by combining the experiment and the computation to answer questions about how dopant atoms are integrated into the layered titanate nanofiber crystal lattice during synthesis. We simulated doped hydrogen trititanate (H2Ti3O7) with and without magnetic substitutional doping for a variety of dopant sites. Predicted structural energies, band structure, charge distribution, and magnetic properties were examined. Simulated XRD patterns are comparable to experimental results from synthesized doped nanofibers. Finally, EDX scans confirmed the presence of dopants in the titanates. We found that this combined computational/experimental collaboration provided strong evidence for one interpretation of the dopant integration, and we expect to generalize this work on different dopants.