Search results for "square"
showing 10 items of 1317 documents
Cubane-Type CuII4 and MnII2MnIII2 Complexes Based on Pyridoxine: A Versatile Ligand for Metal Assembling
2013
By using Vitamin B6 in its monodeprotonated pyridoxine form (PN-H) [PN = 3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine], two tetranuclear compounds of formula [Mn4(PN-H)4(CH3CO2)3Cl2]Cl·2CH3OH·2H2O (1) and [Cu4(PN-H)4Cl2(H2O)2]Cl2 (2) have been synthesized and magneto-structurally characterized. 1 crystallizes in the triclinic system with space group P1 whereas 2 crystallizes in the orthorhombic system with Fdd2 as space group. They exhibit Mn(II)2Mn(III)2 (1) and Cu(II)4 (2) cubane cores containing four monodeprotonated pyridoxine groups simultaneously acting as chelating and bridging ligands (1 and 2), three bridging acetate ligands in the syn-syn conformation (1), and two terminally …
Atomic Mean-Square Displacements in Proteins by Molecular Dynamics: A Case for Analysis of Variance
2004
AbstractInformation on protein internal motions is usually obtained through the analysis of atomic mean-square displacements, which are a measure of variability of the atomic positions distribution functions. We report a statistical approach to analyze molecular dynamics data on these displacements that is based on probability distribution functions. Using a technique inspired by the analysis of variance, we compute unbiased, reliable mean-square displacements of the atoms and analyze them statistically. We applied this procedure to characterize protein thermostability by comparing the results for a thermophilic enzyme and a mesophilic homolog. In agreement with previous experimental observ…
Oxidation of substituted phenols using copper(II) metallatriangles formed through ligand sharing
2014
Reaction of N(2),N(2')-bis-[(1-butyl-benzimidazol-2yl)methyl]biphenyl-2,2'-dicarboxamide (L) with CuX2⋅nH2O in methanol leads to the assembly of four trinuclear Cu(II) complexes with the general formula [Cu3(L)3X3]⋅3X⋅nH2O⋅mMeCN, where X=Cl(-), Br(-), NO3(-) and C6H5COO(-) and n=0-5, m=0-8 (compounds 1-4, respectively). The structure of one of the complex contains three Cu(II) metal ions at the corners of an equilateral triangle. Each of the copper(II) are coordinated through two benzimidazolyl imine N-atoms and two amide carbonyl O-atoms and the apical position is occupied by an anionic nitrate ion, leading to a distorted square pyramidal environment. The magnetic susceptibility data were …
Field-induced slow relaxation of magnetisation in two one-dimensional homometallic dysprosium(iii) complexes based on alpha- and beta-amino acids.
2020
Two one-dimensional dysprosium(III) complexes based on α-glycine (gly) and β-alanine (β-ala) amino acids, with the formula {[Dy2(gly)6(H2O)4](ClO4)6·5H2O}n (1) and {[Dy2(β-ala)6(H2O)4](ClO4)6·H2O}n (2), have been synthesised and characterised structurally and magnetically. Both compounds crystallise in the triclinic system with the space group P. In 1, two DyIII ions are eight-coordinate and bound to six oxygen atoms from six gly ligands and two oxygen atoms from two water molecules, showing different geometries (bicapped trigonal prism and square antiprism). In 2, two DyIII ions are nine-coordinate and bound to seven oxygen atoms from six β-ala ligands and two oxygen atoms from two water m…
Motion, relaxation dynamics, and diffusion processes in two-dimensional colloidal crystals confined between walls
2012
The dynamical behavior of single-component two-dimensional colloidal crystals confined in a slit geometry is studied by Langevin dynamics simulation of a simple model. The colloids are modeled as pointlike particles, interacting with the repulsive part of the Lennard-Jones potential, and the fluid molecules in the colloidal suspension are not explicitly considered. Considering a crystalline strip of triangular lattice structure with n=30 rows, the (one-dimensional) walls confining the strip are chosen as two rigidly fixed crystalline rows at each side, commensurate with the lattice structure and, thus, stabilizing long-range order. The case when the spacing between the walls is incommensura…
Modelling the enantioresolution capability of cellulose tris(3,5-dichlorophenylcarbamate) stationary phase in reversed phase conditions for neutral a…
2018
[EN] To the best of our knowledge, the prediction of the enantioresolution ability of polysaccharides-based stationary phases in liquid chromatography for structurally unrelated compounds has not been previously reported. In this study, structural information of neutral and basic compounds is used to model their enantioresolution levels obtained from an immobilised cellulose tris(3,5-dichlorophenylcarbamate) stationary phase in reversed phase conditions. Thirty-four structurally unrelated chiral drugs and pesticides, from seven families, are studied. Categorical enantioresolution levels (RsC, 0 = no baseline enantioresolution and 1 = baseline enantioresolution) are established from the expe…
Approaches used to care for carious primary molars among pediatric dentists and general dental practitioners in Saudi Arabia
2018
Background The aim of this cross sectional study was (1) to identify and compare the approaches which are used to care for carious primary molars between pediatric dentists (PDs) and general dental practitioners (GDPs) in Saudi Arabia and (2) to evaluate the knowledge level of the most appropriate treatment decisions for both groups with regard to caries in primary molars and its relation with demographic variables. Material and Methods A random sample of 600 GDPs and all registered PDs (n = 100) in the Saudi dental society in 2016 were emailed a two part questionnaire; the first part included questions about demographic data and the second part investigated knowledge of the participants of…
Establishing a diagnostic tool for assessing optimal treatment timing in Indian children with developing malocclusions
2011
Objective: To interrelate chronological age, cervical vertebrae maturational stage and dental calcification stages and to establish latter as first level diagnostic tool to estimate timing of pubertal growth spurt. Materials and Methods: Sample derived from pretreatment panaromic and lateral cephalometric radiographs of patients 8-14 years old. Study sample divided into three groups depending upon Angle’s molar relation: Group I, Group II, Group III. According to chronological age, into: Group A: 8-11 years Group B:11-14 years, further separating males and female subjects in each group. Demirjian et al method was used to assess dental maturity and for skeletal maturity the New Improved Vers…
Predicting Skin Permeability by Means of Computational Approaches: Reliability and Caveats in Pharmaceutical Studies
2019
The skin is the main barrier between the internal body environment and the external one. The characteristics of this barrier and its properties are able to modify and affect drug delivery and chemical toxicity parameters. Therefore, it is not surprising that permeability of many different compounds has been measured through several in vitro and in vivo techniques. Moreover, many different in silico approaches have been used to identify the correlation between the structure of the permeants and their permeability, to reproduce the skin behavior, and to predict the ability of specific chemicals to permeate this barrier. A significant number of issues, like interlaboratory variability, experim…
A satellite stand-alone procedure for deriving net radiation by using SEVIRI and MODIS products
2018
Abstract In this study, a new stand-alone satellite approach for the estimation of net surface radiation (Rn) has been implemented and validated for the Italian territory. The method uses the MODIS and MSG-SEVIRI time series products and it is independent of the use of ancillary data (i.e. ground measurements). A database of daily measurements of Rn, provided by 9 stations of the FLUXNET network, was used to validate the method in different ecological scenarios in the period 2010-12. The Rn modelled by the proposed approach and the corresponding FLUXNET measurements were in good agreement, with RMSE and R2 of 19.8 Wm−2 and 0.87, respectively, at 8-days scale, and 23.3 Wm−2 and 0.92, respect…