A computer analysis program for interfacing thermal and structural codes

A software package has been developed to transfer three-dimensional transient thermal information accurately, efficiently, and automatically from a heat transfer analysis code to a structural analysis code. The code is called three-dimensional TRansfer ANalysis Code to Interface Thermal and Structural codes, or 3D TRANCITS. TRANCITS has the capability to couple finite difference and finite element heat transfer analysis codes to linear and nonlinear finite element structural analysis codes. TRANCITS currently supports the output of SINDA and MARC heat transfer codes directly. It will also format the thermal data output directly so that it is compatible with the input requirements of the NASTRAN and MARC structural analysis codes. Other thermal and structural codes can be interfaced using the transfer module with the neutral heat transfer input file and the neutral temperature output file. The transfer module can handle different elemental mesh densities for the heat transfer analysis and the structural analysis

Quantitative all-atom and coarse-grained molecular dynamics simulation studies of DNA

The remarkable molecule that encodes genetic information for all life on earth—DNA—is a polymer with unusual physical properties. The mechanical and electrostatic properties of DNA are utilized extensively by cells in the replication, regular maintenance, and expression of their genetic material. This can be illustrated by considering the journey of a typical gene regulating protein, the lac repressor, which recognizes a particular gene and prevents its expression. First, the large electrostatic charge density of DNA provides an energetic track that guides the repressor’s search for its target binding site. Next, as the protein moves along the DNA, it attempts to deform the DNA. The repressor is only able to form an active complex with DNA that has the right sequence-dependent flexibility. Finally, the repressor is believed to form a very small DNA loop that prevents the gene from being expressed. The stability of the loop can be expected to depend sensitively on the global flexibility of DNA. Thus, the key to understanding the some of the most important cellular processes lies in understanding the physical properties of DNA. Single-molecule experiments allow direct observation of the behavior of individual DNA molecules, but act on length and timescales that are often too large and fast to observe underlying DNA and DNA–protein dynamics. Acting on length and timescales that complement single-molecule experiments, molecular dynamics simulations provide a high-resolution glimpse into the mechanics of a biomolecular world. Here, several simulation studies are presented, each of which quantified one or more properties of DNA. Specifically, the repulsive forces between parallel duplex DNA molecules were measured; the short-ranged, attractive end-to-end stacking energy was obtained; a single-stranded DNA model was developed that reproduced experimental measurements of its extension upon applied force; and finally the nature of single-stranded DNA binding to a single-stranded DNA binding protein was investigated. These works represent important steps towards larger simulations of more biologically complete DNA–protein systems

Profili di tutela del contraente debole nel contratto transfrontaliero

Analisi delle problematiche connesse sia al diritto sostanziale che processuale nel caso di controversie transnazional

The case of Harassmap: using social media to fight sexual harassment

Lauren Maffeo is studying an MSc in Gender, Media and Culture at the LSE’s Gender Institute. In this post she explores how women are harnessing the power of social media to to fight sexual violence, harassment, and discrimination

Synthesis and complexation chemistry of new n-functionalised tetra-arzamacrocycles

Tetraazamacrocycles occupy a unique position in coordination chemistry, owing to their ability to form very stable complexes with a large range of metal ions. The inclusion of additional pendent coordinating groups is of particular interest, due to the effect on the properties of these compounds as ligands. The regioselective synthesis of N,N’-dialkylated-1,4,8,11-tetraazacyclotetradecane in positions 1,5-, 1,8- and 1,11- has been accomplished using different substituents, including the potentially coordinating 2-pyridylmethyl group. A number of synthetic strategies have been investigated. The functionalisation of the related, cyclic dioxotetramines, 1,4,8,11-tetraazacyclotetradecane-a,b-diones (a,b = 2,3, 5,7 and 5,12) at the amino nitrogens has also been carried out. The nickel, copper and chromium complexes of some of these ligands have been prepared and characterised. In several cases, solid state structures have been elucidated by X-ray crystallography, and have revealed a number of distinct and intriguing structural types and macro cyclecon formations. UV-Visible absorption spectroscopy, cyclic voltammetry and (forchromium) luminescence spectroscopy have been used to investigate the properties insolution. New octadentate ligands based on the 1,4,7,10-tetraazacyclododecane ring, tris-N-functionalised with acetate groups, have been synthesised, for preparation of water soluble lanthanide complexes of high thermodynamic and kinetic stability. In one class of ligand, the eighth donor atom is the carbonyl oxygen of a covalently-linked para-substituted acetophenone {-CH2C(0)C6H4-X, where X = H, OMe, NMe 2 }. Efficient sensitisation of europium(III) luminescence is observed following excitation of the acetophenone, with the para-substituent exerting a significant effect on the photophysical properties. In the second class, the macrocycle is connected through a three- or four-atom linker, containing a coordinating amide group, to a benzophenone moiety, found to act asan efficient sensitiser of both europium(ffl) and terbium(M) bound to the macrocycle. In both classes, lifetime measurements in H 20 and D20 reveal the presence of a water molecule occupying the ninth coordination site of the metal ion. In the third class, 8-benzyloxyquinoline has been linked to the macrocycle, through a single 2-methylene unit. In this system, the nitrogen of the aromatic group is appropriately positioned to bind to the coordinated metal ion. No additional water molecule is observed in this case, and it is proposed that this is due to the benzyloxy group successfully occupying the site normally taken by the water molecule

Sex, money and power: reporting America for Al Jazeera (guest blog with audio report)

It has been said that the two aspects of life most often lied about are sex and money – a stereotype that Zeina Awad co-host of Al Jazeera English’s flagship American current affairs programme, Fault Lines, knows all too well. (This report by Polis intern, Lauren Maffeo – there is an excellent audio package about Al Jazeera based on this event here by Uli Neumann from News and Grooves)

Beyond the glass ceiling: Women in journalism

Lauren Maffeo, an MSc student in Gender, Media, and Culture at the LSE Gender Institute recounts a lecture delivered Zeina Awad on women in the newsworld, particularly as reporters. Maffeo endorses Awad’s view that women are still heavily discriminated against in the news industry though steps towards equality are being taken

The gendering of spaces in Ciudad Juarez: a comment on Dr Wright’s lecture

Lauren Maffeo is studying an MSc in Gender, Media and Culture at the LSE’s Gender Institute. In this post she discusses Dr Melissa Wright’s recent talk at the LSE about the gendering of spaces through the drug war violence in Mexico