The accurate modeling of protein dynamics in crystalline states is essential for the development of computational techniques for simulating protein dynamics under physiological conditions. Following a previous coarse-grained modeling study of atomic fluctuations in protein crystal structures, we have refined our modeling with all-atom representation and force field. We have calculated the aniso...

Progress toward a negative refractive index in an atomic system: spectroscopy and simulations of rare-earth doped crystal Eu:YSO Zachary J Simmons Under the supervision of Professor Deniz D. Yavuz At the University of Wisconsin Madison A material with a negative index of refraction would have interesting properties including: light refracting the ‘wrong’ way, ~ E, ~ B, and ~k forming a left-han...

The crystal structure of a designed phospholipid-inspired amphiphilic phosphopeptide at 0.8 Å resolution is presented. The phosphorylated β-hairpin peptide crystallizes to form a lamellar structure that is stabilized by intra- and intermolecular hydrogen bonding, including an extended β-sheet structure, as well as aromatic interactions. This first reported crystal structure of a two-tailed pept...

We have observed Bragg scattering of photons from quantum degenerate ^{87}Rb atoms in a three-dimensional optical lattice. Bragg scattered light directly probes the microscopic crystal structure and atomic wave function whose position and momentum width is Heisenberg limited. The spatial coherence of the wave function leads to revivals in the Bragg scattered light due to the atomic Talbot effec...

A kinetics study of the CO+NO reaction over Pd has been carried out using single-crystal, model planar-supported, and conventional high-surface-area Pd/Al2O3 catalysts. A pronounced structure sensitivity is evident that results in a rate enhancement over the Pd(111) single crystal relative to the more open (100) and (110) faces, and for larger supported particles relative to smaller ones. Tempe...

The crystal structure of a binary complex of the porcine heart catalytic (C) subunit of cAMP-dependent protein kinase (space group P4(1)32; a = 171.5 A) complexed with a di-iodinated peptide inhibitor, PKI(5-24), has been solved and refined to 2.9 A resolution with an overall R of 21.1%. The r.m.s. deviations from ideal bond lengths and angles are 0.022 A and 4.3 degrees. A single isotropic B o...

X-ray absorption spectroscopy is exquisitely sensitive to the coordination geometry of an absorbing atom and therefore allows bond distances and angles of the surrounding atomic cluster to be measured with atomic resolution. By contrast, the accuracy and resolution of metalloprotein active sites obtainable from x-ray crystallography are often insufficient to analyze the electronic properties of...

The translational symmetry breaking of a crystal at its surface may form two-dimensional (2D) electronic states. We observed one-dimensional nonlinear optical edge states of a single atomic membrane of molybdenum disulfide (MoS2), a transition metal dichalcogenide. The electronic structure changes at the edges of the 2D crystal result in strong resonant nonlinear optical susceptibilities, allow...

The translational symmetry breaking of a crystal at its surface may form two-dimensional (2D) electronic states. We observed one-dimensional nonlinear optical edge states of a single atomic membrane of molybdenum disulfide (MoS2), a transition metal dichalcogenide. The electronic structure changes at the edges of the 2D crystal result in strong resonant nonlinear optical susceptibilities, allow...

An analysis of the free acid form of the HIV-1 attachment inhibitor prodrug BMS-663068-01 revealed a reversible moisture sorption event in the 42%-46% relative humidity (RH) range. An existing single-crystal analysis indicated that these observations were due to the formation of a nonstoichiometric channel hydrate. This effect was reproducible on repeated cycles, suggesting that the material's ...