title: Lattice dynamics of a protein crystal.
abstract: All-atom lattice-dynamical calculations are reported for a crystalline protein, ribonuclease A. The sound velocities, density of states, heat capacity (C(V)) and thermal diffuse scattering are all consistent with available experimental data. C(V) proportional, variant T(1.68) for T < 35 K, 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.
authors.affiliation: Computational Molecular Biophysics, Interdisciplinary Center for Scientific Computing (IWR), University of Heidelberg, Im Neuenheimer Feld 368, D-69120 Heidelberg, Germany. lars.meinhold@caltech.edu
authors.forename: Lars
authors.initials: L
authors.lastname: Meinhold
authors.forename: Franci
authors.initials: F
authors.lastname: Merzel
authors.forename: Jeremy C
authors.initials: JC
authors.lastname: Smith
mesh_terms: D000818:Animals; D001703:Biophysics / Q000379:methods*; D002417:Cattle; D006358:Hot Temperature; D011108:Polymers; D012259:Ribonuclease, Pancreatic / Q000737:chemistry*; D012542:Scattering, Radiation; D013816:Thermodynamics; D014965:X-Rays
chemical_list: D011108:Polymers; D012259:Ribonuclease, Pancreatic