Abstract
All-atom lattice-dynamical calculations are reported for a crystalline protein, ribonuclease A. The sound velocities, density of states, heat capacity () and thermal diffuse scattering are all consistent with available experimental data. for , significantly deviating from a Debye solid. In Bragg peak vicinity, inelastic scattering of x rays by phonons is found to originate from acoustic mode scattering. The results suggest an approach to protein crystal physics combining all-atom lattice-dynamical calculations with experiments on next-generation neutron sources.
- Received 5 January 2007
DOI:https://doi.org/10.1103/PhysRevLett.99.138101
©2007 American Physical Society