The early oxynitridation stages of hydrogen-terminated (100) silicon after exposure to N2:N2O. Nitrogen bonding states

Nitridation of hydrogen-terminated silicon in a diluted N₂:N₂O atmosphere was studied by X-ray photoemission spectroscopy and high-resolution electron microscopy. Our analysis showed that the broad N(1s) peak of width 1.5 eV at 398–399 eV, usually reported in the literature, is preceded by the formation of a narrow peak of width around 1.0 eV at 397.5 eV, attributed to the moiety Si₃N in which silicon is only marginally oxidized, and two other peaks at 400.0 eV and 401.5 eV, attributed to the moieties Si₂NOSi and SiNO, respectively. Received: 11 July 2001 / Accepted: 19 September 2001 / Published online: 20 December 2001     

Severi varieties on blow-ups of the symmetric square of an elliptic curve

We prove that certain Severi varieties of nodal curves of positive genus on general blow-ups of the twofold symmetric product of a general elliptic curve are nonempty and smooth of the expected dimension. This result, besides its intrinsic value, is an important preliminary step for the proof of nonemptiness of Severi varieties on general Enriques surfaces.     

Helicoidal Patterning of Nanorods with Polymer Ligands

Chiral packing of ligands on the surface of nanoparticles (NPs) is of fundamental and practical importance, as it determines how NPs interact with each other and with the molecular world. Herein, for gold nanorods (NRs) capped with end‐grafted nonchiral polymer ligands, we show a new mechanism of chiral surface patterning. Under poor solvency conditions, a smooth polymer layer segregates into helicoidally organized surface‐pinned micelles (patches). The helicoidal morphology is dictated by the polymer grafting density and the ratio of the polymer ligand length to nanorod radius. Outside this specific parameter space, a range of polymer surface structures was observed, including random, shish‐kebab, and hybrid patches, as well as a smooth polymer layer. We characterize polymer surface morphology by theoretical and experimental state diagrams. The helicoidally organized polymer patches on the NR surface can be used as a template for the helicoidal organization of other NPs, masked synthesis on the NR surface, as well as the exploration of new NP self‐assembly modes.     

On the number of moduli of plane sextics with six cusps

Let be the variety of irreducible sextics with six cusps as singularities. Let be one of irreducible components of . Denoting by the space of moduli of smooth curves of genus 4, we consider the rational map sending the general point [Γ] of Σ, corresponding to a plane curve , to the point of parametrizing the normalization curve of Γ. The number of moduli of Σ is, by definition the dimension of Π(Σ). We know that , where ρ(2, 4, 6) is the Brill–Noether number of linear series of dimension 2 and degree 6 on a curve of genus 4. We prove that both irreducible components of have number of moduli equal to seven.      

Identification of Human Dihydroorotate Dehydrogenase Inhibitor by a Pharmacophore-Based Virtual Screening Study

Human dihydroorotate dehydrogenase (hDHODH) is an enzyme belonging to a flavin mononucleotide (FMN)-dependent family involved in de novo pyrimidine biosynthesis, a key biological pathway for highly proliferating cancer cells and pathogens. In fact, hDHODH proved to be a promising therapeutic target for the treatment of acute myelogenous leukemia, multiple myeloma, and viral and bacterial infections; therefore, the identification of novel hDHODH ligands represents a hot topic in medicinal chemistry. In this work, we reported a virtual screening study for the identification of new promising hDHODH inhibitors. A pharmacophore-based approach combined with a consensus docking analysis and molecular dynamics simulations was applied to screen a large database of commercial compounds. The whole virtual screening protocol allowed for the identification of a novel compound that is endowed with promising inhibitory activity against hDHODH and is structurally different from known ligands. These results validated the reliability of the in silico workflow and provided a valuable starting point for hit-to-lead and future lead optimization studies aimed at the development of new potent hDHODH inhibitors.     

Resveratrol Analogues as Dual Inhibitors of Monoamine Oxidase B and Carbonic Anhydrase VII: A New Multi-Target Combination for Neurodegenerative Diseases?

Neurodegenerative diseases (NDs) are described as multifactorial and progressive syndromes with compromised cognitive and behavioral functions. The multi-target-directed ligand (MTDL) strategy is a promising paradigm in drug discovery, potentially leading to new opportunities to manage such complex diseases. Here, we studied the dual ability of a set of resveratrol (RSV) analogs to inhibit two important targets involved in neurodegeneration. The stilbenols 1–9 were tested as inhibitors of the human monoamine oxidases (MAOs) and carbonic anhydrases (CAs). The studied compounds displayed moderate to excellent in vitro enzyme inhibitory activity against both enzymes at micromolar/nanomolar concentrations. Among them, the best compound 4 displayed potent and selective inhibition against the MAO-B isoform (IC₅₀ MAO-A 0.43 µM vs. IC₅₀ MAO-B 0.01 µM) with respect to the parent compound resveratrol (IC₅₀ MAO-A 13.5 µM vs. IC₅₀ MAO-B > 100 µM). It also demonstrated a selective inhibition activity against hCA VII (K_I 0.7 µM vs. K_I 4.3 µM for RSV). To evaluate the plausible binding mode of 1–9 within the two enzymes, molecular docking and dynamics studies were performed, revealing specific and significant interactions in the active sites of both targets. The new compounds are of pharmacological interest in view of their considerably reduced toxicity previously observed, their physicochemical and pharmacokinetic profiles, and their dual inhibitory ability. Compound 4 is noteworthy as a promising lead in the development of MAO and CA inhibitors with therapeutic potential in neuroprotection.     

The early oxynitridation stages of hydrogen-terminated (100) silicon after exposure to N2:N2O. III. Initial conditions

The structure and thermal stability in N₂ of hydrogen-terminated (100) silicon has been studied by X-ray photoemission spectroscopy, transmission electron microscopy, atomic force microscopy, thermal programmed desorption, and reflection high energy electron diffraction. Device-quality surfaces were prepared in an open-chamber reactor by exposing single crystalline, (100) oriented silicon to H₂ at high temperature (850 °C or 1100 °C) for durations on the order of 10² s. The observed stability with respect to N₂ at 850 °C is inconsistent with the reported desorption kinetics and may be accounted for in terms of either physico-chemical properties of the system (e.g., the presence of a buried layer of H₂ or of hydrogen-decorated vacancies whose out-diffusion restores the hydrogen terminations on the surface) or the reactor (persistence of hydrogen in the atmosphere even after switching it off). The nitridation by N₂ of hydrogen-terminated silicon is less efficient (per unit exposure) than that by N₂O by 4 orders of magnitude. PACS 68.35.Dv; 68.35.Fx; 82.65.Dp; 79.60.Jv; 81.60.Cp     

A group extensions approach to relative difference sets

A new approach to (normal) relative difference sets (RDSs) is presented and applied to give a new method for recursively constructing infinite families of semiregular RDSs. Our main result (Theorem 7.1) shows that any metabelian semiregular RDS gives rise to an infinite family of metabelian semiregular RDSs. The new method is applied to identify several new infinite families of non‐abelian semiregular RDSs, and new methods for constructing generalized Hadamard matrices are given. The techniques employed are derived from the general theory of group extensions. © 2004 Wiley Periodicals, Inc. J Combin Designs 12: 279–298, 2004.