Boundary Conditions on Internal Three-Body Wave Functions

For a three-body system, a quantum wave function $\Psi^\ell_m$ with definite $\ell$ and $m$ quantum numbers may be expressed in terms of an internal wave function $\chi^\ell_k$ which is a function of three internal coordinates. This article provides necessary and sufficient constraints on $\chi^\ell_k$ to ensure that the external wave function $\Psi^\ell_m$ is analytic. These constraints effectively amount to boundary conditions on $\chi^\ell_k$ and its derivatives at the boundary of the internal space. Such conditions find similarities in the (planar) two-body problem where the wave function (to lowest order) has the form $r^{|m|}$ at the origin. We expect the boundary conditions to prove useful for constructing singularity free three-body basis sets for the case of nonvanishing angular momentum.Comment: 41 pages, submitted to Phys. Rev.

Large scale quantum simulations: C_60 impacts on a semiconducting surface

We present tight binding molecular dynamics simulations of C_60 collisions on the reconstructed diamond(111) surface, carried out with an O(N) method and with cells containing 1140 atoms. The results of our simulations are in very good agreement with experiments performed under the same impact conditions. Furthermore our calculations provide a detailed characterization of the microscopic processes occuring during the collision, and allow the identification of three impact regimes, as a function of the fullerene incident energy. Finally, the study of the reactivity between the cluster and the surface gives insight into the deposition mechanisms of C_60 on semiconducting substrates

A thermostable enzyme as an experimental platform to study properties of less stable homologues.

The structural and functional characterization of proteins is frequently hampered by lack of stability or by insufficient assembly of oligomeric proteins in over-expression systems. Using

Metric tensor as the dynamical variable for variable cell-shape molecular dynamics

We propose a new variable cell-shape molecular dynamics algorithm where the dynamical variables associated with the cell are the six independent dot products between the vectors defining the cell instead of the nine cartesian components of those vectors. Our choice of the metric tensor as the dynamical variable automatically eliminates the cell orientation from the dynamics. Furthermore, choosing for the cell kinetic energy a simple scalar that is quadratic in the time derivatives of the metric tensor, makes the dynamics invariant with respect to the choice of the simulation cell edges. Choosing the densitary character of that scalar allows us to have a dynamics that obeys the virial theorem. We derive the equations of motion for the two conditions of constant external pressure and constant thermodynamic tension. We also show that using the metric as variable is convenient for structural optimization under those two conditions. We use simulations for Ar with Lennard-Jones parameters and for Si with forces and stresses calculated from first-principles of density functional theory to illustrate the applications of the method.Comment: 10 pages + 6 figures, Latex, to be published in Physical Review

Using blood test parameters to define biological age among older adults: association with morbidity and mortality independent of chronological age validated in two separate birth cohorts

Biomarkers defining biological age are typically laborious or expensive to assess. Instead, in the current study, we identified parameters based on standard laboratory blood tests across metabolic, cardiovascular, inflammatory, and kidney functioning that had been assessed in the Berlin Aging Study (BASE) (n = 384) and Berlin Aging Study II (BASE-II) (n = 1517). We calculated biological age using those 12 parameters that individually predicted mortality hazards over 26 years in BASE. In BASE, older biological age was associated with more physician-observed morbidity and higher mortality hazards, over and above the effects of chronological age, sex, and education. Similarly, in BASE-II, biological age was associated with physician-observed morbidity and subjective health, over and above the effects of chronological age, sex, and education as well as alternative biomarkers including telomere length, DNA methylation age, skin age, and subjective age but not PhenoAge. We discuss the importance of biological age as one indicator of aging.Peer Reviewe

MicroRNA Signatures in Tumor Tissue Related to Angiogenesis in Non-Small Cell Lung Cancer

BACKGROUND: Angiogenesis is regarded as a hallmark in cancer development, and anti-angiogenic treatment is presently used in non-small cell lung cancer (NSCLC) patients. MicroRNAs (miRs) are small non-coding, endogenous, single stranded RNAs that regulate gene expression. In this study we aimed to identify significantly altered miRs related to angiogenesis in NSCLC. METHODS: From a large cohort of 335 NSCLC patients, paraffin-embedded samples from 10 patients with a short disease specific survival (DSS), 10 with a long DSS and 10 normal controls were analyzed. The miRs were quantified by microarray hybridization and selected miRs were validated by real-time qPCR. The impacts of different pathways, including angiogenesis, were evaluated by Gene Set Enrichment Analysis (GSEA) derived from Protein ANalysis THrough Evolutionary Relationship (PANTHER). One of the most interesting candidate markers, miR-155, was validated by in situ hybridization (ISH) in the total cohort (n = 335) and correlation analyses with several well-known angiogenic markers were done. RESULTS: 128 miRs were significantly up- or down-regulated; normal versus long DSS (n = 68) and/or normal versus short DSS (n = 63) and/or long versus short DSS (n = 37). The pathway analysis indicates angiogenesis-related miRs to be involved in NSCLC. There were strong significant correlations between the array hybridization and qPCR validation data. The significantly altered angiogenesis-related miRs of high interest were miR-21, miR-106a, miR-126, miR-155, miR-182, miR-210 and miR-424. miR-155 correlated significantly with fibroblast growth factor 2 (FGF2) in the total cohort (r = 0.17, P = 0.002), though most prominent in the subgroup with nodal metastasis (r = 0.34, P<0.001). CONCLUSIONS: Several angiogenesis-related miRs are significantly altered in NSCLC. Further studies to understand their biological functions and explore their clinical relevance are warranted

Initial Results of the S3-Humerus Plate

Fractures of the humeral head account for 5% of all fractures and incidence increases with age. Depending on fracture form and patients age a wide variety of therapeutical options exist. Stable fractures can be treated conservatively, while the majority of unstable and displaced fractures require surgical treatment. Many different surgical options are available; open reduction and internal fixation are widely preferred. The S3 Proximal Humerus Plate is a contoured plate to match the complex shape of the proximal humerus. It is designed to be positioned distal to the greater tuberosity preventing subacromial impingement

Математическое моделирование теплового воздействия низового лесного пожара на фрагмент корневой системы дерева

В настоящей работе представлены результаты численного моделирования теплопереноса в слоистой структуре корневого ответвления при воздействии повышенной температуры от очага лесного пожара. Задача решена методом конечных разностей в цилиндрической системе координат с использованием одномерной постановки. Рассматриваются типичные времена воздействия и температуры во фронте лесного пожара. Представлены распределения температуры в системе "фрагмент корня-почва-ЛГМ-воздух". Выявлены характер распределения температуры и глубина прогрева слоя почвы до значений опасных для корневой системы хвойного дерева.We present the numerical simulation results of heat transfer in a layered structure of the root branch when exposed to a high temperature from a forest fire in this paper. The problem is solved by the method of finite differences in a cylindrical coordinate system using a one-dimensional formulation. Typical exposure times and temperatures in the forest fire front are considered. The temperature distributions are presented for the system "root fragment-soil-forest fuel-air". We revealed the character of the temperature distribution and the depth of the soil layer heating to the values which are dangerous for the coniferous tree root system