Mutual projectile-target ionization via the two-center dielectronic interaction in relativistic ion-atom collisions

We study mutual ionization in relativistic collisions between hydrogenlike projectiles and helium atoms: X(Z+)(1s)+He(1s(2))-->X((Z+1)+)+ He+(1s)+2e(-). At high collision velocities and for not too heavy projectiles, 2Z/v<1 (v is the collision velocity), the mutual ionization proceeds via the direct interaction between two electrons bound (initially) to different colliding particles. Considering for the first time this fundamental process in the case of relativistic collisions, we calculate ionization cross sections and discuss manifestations of relativistic effects. In particular, we predict two novel and interesting phenomena: (i) considerable relativistic effects in collisions with low Lorentz factors gamma and (ii) the rapid saturation of these effects at higher gamma. Estimates show that the predicted effects can be experimentally tested using existing facilities and spectrometers.     

On excitation and loss of an electron by incident ions in relativistic collisions with atoms

The excitation and loss of an electron by ions in relativistic collisions with atoms are studied in first-order perturbation theory. General expressions are obtained for the cross sections for the excitation and loss of an electron. In the limit of nonrelativistic collision velocities these expressions pass into the well-known nonrelativistic results. It is shown that, in contradistinction to the nonrelativistic collisions, in ultrarelativistic collisions the screening of the nucleus of the target atom by the atomic electrons is very important for excitation and loss of an electron by ions even for collisions of heavy ions with light atoms. Our computational results for the cross section for electron loss are in good agreement with existing experimental data.     

Direct use of unassigned resonances in NMR structure calculations with proxy residues

We present a method that significantly enhances the robustness of (automated) NMR structure determination by allowing the NOE data corresponding to unassigned NMR resonances to be used directly in the calculations. The unassigned resonances are represented by additional atoms or groups of atoms that have no interaction with the regular protein atoms except through distance restraints. These so-called "proxy" residues can be used to generate NOE-based distance restraints in a similar fashion as for the assigned part of the protein. If sufficient NOE information is available, the restraints are expected to place the proxies at positions close to the correct atoms for the unassigned resonance, which can facilitate subsequent assignment. Convergence can be further improved by supplying additional information about the possible identities of the unassigned resonances. We have implemented this approach in the widely used automated assignment and structure calculation protocols ARIA and CANDID. We find that it significantly increases the robustness of structure calculations with regard to missing assignments and yields structures of higher quality. Our approach is still able to find correctly folded structures with up to 30% randomly missing resonance assignments, and even when only backbone and beta resonances are present! This should be of significant value to NMR-based structural proteomics initiatives.     

相对论离子与氦二聚体碰撞电离的理论研究

基于对称程函近似,从理论角度研究了相对论离子与氦二聚体碰撞双电离的直接碎裂通道:由入射离子与两个原子的作用造成的双电离。从不同的近似角度出发,建立了两个理论模型,第一个模型将氦二聚体的两个原子看做一个整体,而另外一个模型完全忽略了两个氦原子之间的相互作用。模型的数值计算结果表明,总截面与氦二聚体的空间取向有很强的依赖关系,当氦二聚体与入射离子束流平行时,总截面达到最大值,在垂直时为最小值。进一步研究发现,模型一的结果在氦二聚体核间距较小时更为合理,核间距较大时,模型二更为精确。     

Dynamics of Ligand Binding to a Rigid Glycosidase**

The single-domain GH11 glycosidase from Bacillus circulans (BCX) is involved in the degradation of hemicellulose, which is one of the most abundant renewable biomaterials in nature. We demonstrate that BCX in solution undergoes minimal structural changes during turnover. NMR spectroscopy results show that the rigid protein matrix provides a frame for fast substrate binding in multiple conformations, accompanied by slow conversion, which is attributed to an enzyme-induced substrate distortion. A model is proposed in which the rigid enzyme takes advantage of substrate flexibility to induce a conformation that facilitates the acyl formation step of the hydrolysis reaction.     

Ionization of hydrogen and helium atoms by highly charged fast ions in collisions with small momentum transfer

Ionization of hydrogen and helium atoms is studied for the case of “soft” collisions with highly charged fast ions with v≲Z≪v² and v≫v ₀, where Z is the ion charge, v is the collision velocity, and v ₀∼1 is the characteristic velocity of the electron in the ground state of the atom. Analytical expressions are derived for the singly and doubly differential cross section for ionization of a hydrogen atom accompanied by the ejection of a slow electron v _e≲v ₀, where v _e is the velocity of the ejected electron with respect to the recoil ion). The results are generalized to the case of single ionization of helium. It is shown that soft collisions provide the main contribution to the hydrogen ionization cross section and for all practical purposes determine the cross section for single ionization of helium. The asymmetry in the angular distribution of the ejected slow electrons and the properties of momentum exchange in such collisions are discussed. Finally, a formula for the cross section for single ionization of helium is proposed. Zh. éksp. Teor. Fiz. 112, 1966–1977 (December 1997)     

Flux line lattice symmetries in the borocarbide superconductor LuNi2B2C

We compare the results of small angle neutron scattering on the flux line lattice (FLL) obtained in the borocarbide superconductor LuNi₂B₂C with the applied field along the c- and a-axes. For H‖c the temperature dependence of the FLL structural phase transition from square to hexagonal symmetry was investigated. Above 10 K the transition onset field. H ₂(T), rises sharply, bending away from H _c2(T) in contradiction to theoretical predictions of the two merging. For H‖a a first order FLL reorientation transition is observed at H _tr=3–3.5 kOe. Below H _tr the FLL nearest neighbor direction is parallel to the b-axis, and above H _tr to the c-axis. This transition cannot be explained using nonlocal corrections to the London model.     

Double ionization of helium by relativistic highly charged ion impact

We consider an interesting realization of the fundamental four-body problem: double ionization of helium in superintense electromagnetic fields generated by highly charged ions in relativistic collisions. We show how the simultaneous interaction of such fields with all three target constituents (which is not described by first-order theory) strongly influences the collision dynamics even at very high collision energies and how a “genuine” photoemission-like pattern may emerge in collisions at extreme relativistic energies. A very good agreement with available experimental data is obtained.     

Neutralization of H− ions in collisions with fast, multiply charged ions

The neutralization of H⁻ ions in collisions with fast, multiply charged ions is considered in the parameter region where the Born approximation applies. An analytical formula is obtained for the H⁻ neutralization cross section in such collisions. Zh. Tekh. Fiz. 69, 1–4 (July 1999)