title: Design principles for broad-spectrum protein-crystal nucleants with nanoscale pits.
abstract: Growing high-quality crystals is a bottleneck in the determination of protein structures by x-ray diffraction. Experiments find that materials with a disordered pitted surface seed the growth of protein crystals. Here we report computer simulations of rapid crystal nucleation in nanoscale pits. Nucleation is rapid, as the crystal forms in pits that have filled with liquid via capillary condensation. Surprisingly, we find that pits whose surfaces are rough are better than pits with crystalline surfaces; the roughness prevents the growing crystal from trying to conform to the pit surface and becoming strained.
authors.affiliation: FOM Institute for Atomic and Molecular Physics, Science Park 104, 1098 XG Amsterdam, The Netherlands.
authors.forename: Jacobus A
authors.initials: JA
authors.lastname: van Meel
authors.forename: Richard P
authors.initials: RP
authors.lastname: Sear
authors.forename: Daan
authors.initials: D
authors.lastname: Frenkel
mesh_terms: D003198:Computer Simulation; D003460:Crystallization; D008958:Models, Molecular; D053758:Nanoparticles / Q000737:chemistry*; D036103:Nanotechnology / Q000379:methods*; D010316:Particle Size; D011506:Proteins / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D011506:Proteins