CSSP (Consensus Secondary Structure Prediction): a web-based server for structural biologists

Sequence-structure correlation studies are important in deciphering the relationships between various structural aspects, which may shed light on the protein-folding problem. The first step of this process is the prediction of secondary structure for a protein sequence of unknown three-dimensional structure. To this end, a web server has been created to predict the consensus secondary structure using well known algorithms from the literature. Furthermore, the server allows users to see the occurrence of predicted secondary structural elements in other structure and sequence databases and to visualize predicted helices as a helical wheel plot. The web server is accessible at http://bioserver1.physics.iisc.ernet.in/cssp/.

The Linear Tripeptide L-Alanylglyeyl-L- alanine

L-Alanylglycyl-L-alanine, C8H15N3O4, exists as zwitter-ion in the crystal with the N terminus protonated and the C terminus in an ionized form, Both the peptide units are in trans configurations and deviate significantly from planarity. Backbone torsion angles are psi(1)=172.7(2), omega(1)=-178.2(2), phi(2)=91.7(2), phi(2)=-151.9(2), omega(2)=-176.9(2), phi(3)=-71.3(2), phi(31)=-7.0(3) and psi(32) 172.4(2)degrees. The protonated NH3+ group forms three hydrogen bonds with atoms of symmetry-related molecules.

3,3,6,6-Tetramethyl-9-phenyl-3,4,5,6-tetrahydro-9H-xanthene-1,8(2H,7H)-dione

In the title compound, C23H26O3, the three six-membered rings of the xanthene system are non-planar, having total puckering amplitudes, QT, of 0.443 (2), 0.202 (2) and 0.449 (2) Å. The central ring adopts a boat conformation and the outer rings adopt sofa conformations. The crystal structure is stabilized by van der Waals interactions.

N-Phenylnicotinamide

In the title compound, C12H10N2O, the dihedral angle between the phenyl and pyridine rings is 64.81 (1)degrees. Intermolecular N-H center dot center dot center dot O hydrogen bonds connect the molecules into chains running along the b axis.

L-Arginyl-L-Glutamic Acid Dihydrate, C11h21n5o5.2h2o

M r = 339.35, monoclinic, P2 t, a = 11.028 (2), b=9.583 (2), c= 16.010 (2) A, fl= 96.57 (1) °, U= 1680.85 A 3, Z = 4, D m = 1.37, D x= 1.34 Mg m -3, Cu Ka, 2 = 1.54184 A, p = 0.85 mm -1, F(000)=728, T=300K, R=0.085 for 2845 diffractometer- measured reflections IF o > 3cr(Fo)]. The two molecules in the asymmetric unit have similar conformations except for a static disorder at the C ~ and C ~ positions in one of the glutamic-acid side chains. An interesting feature of the crystal structure is a pair of hydrogen bonds between the guanidinium and ycarboxylate groups of neighbouring molecules. This is the first such specific interaction observed between side chains of arginine and glutamic acid.

Crystal data for high-temperature dicalcium lead propionate, Ca2Pb(CH3CH2COO)6

The high-temperature paraelectric phase of dicalcium lead propionate, DCLP, at 363 ± 5 K is tetragonal, with a = 12.574 (6), c = 17.403 (9) Å, V = 2751.4 Å3, Z = 4 and corresponds to the space group P41212 (or P43212). The thermal expansion curve shows the transition somewhere between 328 and 343 K.

External signal-activated liposomal drug delivery systems

Modern drug discovery gives rise to a great number of potential new therapeutic agents, but in some cases the efficient treatment of patient may not be achieved because the delivery of active compounds to the target site is insufficient. Thus, drug delivery is one of the major challenges in current pharmaceutical research. Numerous nanoparticle-based drug carriers, e.g. liposomes, have been developed for enhanced drug delivery and targeting. Drug targeting may enhance the efficiency of the treatment and, importantly, reduce unwanted side effects by decreasing drug distribution to non-target tissues. Liposomes are biocompatible lipid-based carriers that have been studied for drug delivery during the last 40 years. They can be functionalized with targeting ligands and sensing materials for triggered activation. In this study, various external signal-assisted liposomal delivery systems were developed. Signals can be used to modulate drug permeation or release from the liposome formulation, and they provide accurate control of time, place and rate of activation. The study involved three types of signals that were used to trigger drug permeation and release: electricity, heat and light. Electrical stimulus was utilized to enhance the permeation of liposomal DNA across the skin. Liposome/DNA complex-mediated transfections were performed in tight rat epidermal cell model. Various transfection media and current intensities were tested, and transfection efficiency was evaluated non-invasively by monitoring the concentration of secreted reporter protein in cell culture medium. Liposome/DNA complexes produced gene expression, but electrical stimulus did not enhance the transfection efficiency significantly. Heat-sensitive liposomal drug delivery system was developed by coating liposomes with biodegradable and thermosensitive poly(N-(2-hydroxypropyl) methacrylamide-mono/dilactate polymer. Temperature-triggered liposome aggregation and contents release from liposomes were evaluated. The cloud point temperature (CP) of the polymer was set to 42 °C. Polymer-coated liposome aggregation and contents release were observed above CP of the polymer, while non-coated liposomes remained intact. Polymer precipitates above its CP and interacts with liposomal bilayers. It is likely that this induces permeabilization of the liposomal membrane and contents release. Light-sensitivity was introduced to liposomes by incorporation of small (< 5 nm) gold nanoparticles. Hydrophobic and hydrophilic gold nanoparticles were embedded in thermosensitive liposomes, and contents release was investigated upon UV light exposure. UV light-induced lipid phase transitions were examined with small angle X-ray scattering, and light-triggered contents release was shown also in human retinal pigment epithelial cell line. Gold nanoparticles absorb light energy and transfer it into heat, which induces phase transitions in liposomes and triggers the contents release. In conclusion, external signal-activated liposomes offer an advanced platform for numerous applications in drug delivery, particularly in the localized drug delivery. Drug release may be localized to the target site with triggering stimulus that results in better therapeutic response and less adverse effects. Triggering signal and mechanism of activation can be selected according to a specific application.

para-Nitrophenoxyacetamide

CsHsN204, M r = 197.2, monoclinic, P21/e , a= 7.818 (2), b= 7.589 (2), e= 14.790 (2)A, t= 98.43 (2) °, V= 868.02/k 3, Z = 4, D m = 1.506 (3), Dx= 1.501Mgm -3, MoKa, 2=0.7107/~, #= 0-79 mm -1, F(000) = 408, T= 426 (1) K, final R = 0.0507 for 798 observed reflections [I_> 2e(/)]. The molecules are hydrogen bonded: N-H...O = 2.886 (3), N--H = 0.97 (7), H--O = 1.92 (6) A, N-- H...O angle = 175.5 (8) °.

Hantzsch 1,4-dihydropyridine esters and analogs: candidates for generating reproducible one-dimensional packing motifs

Examination of the symmetric Hantzsch 1,4-dihydropyridine ester derivatives of the prototypical nifedipine molecule indicates the tendency of this class of molecule to form a common packing motif. Crystal structure analysis of 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic diesters and analogs reveals that they form extended chains, characterized as the C(6) packing motif, via intermolecular (amine) N-H...O=C (C3,C5 carbonyl) hydrogen bonds. In addition, all the prepared derivatives also satisfy the basic structural requirements for their high binding efficiency to the receptor. The reproducible C(6) packing motif observed among these compounds has a use in the design of solid-state materials.

Tanska keisari Kaarle V:n valtakunnan intresseissä 1521-1524

The master's thesis concerns the decisions of the imperial policy-makers in their Danish foreign policy during the crisis that culminated in the dissolution of the Nordic union of Kalmar during the years 1521-24. The sources consist of printed sources that mainly are collections of letters and diplomas, and additionally, acquaintance has been made with studies treating the subject. The aim of the study was to clarify the objectives, means and execution of the imperial policy and what priorizations did they make between the different objectives. Also, the part played by Denmark in the imperial foreign policy in general was to be assessed. Particularly, the aim was to find out and state a hierarchy between the importance of the different objectives by analyzing the choices made. It was observed that the continuing of peaceful relations in the North was clearly preferred in the imperial policy, especially as their war against France drew out. A war was seen as deteriorating the freedom of action of the main ally, king Christian II, and an armed conflict was to be prevented. The conceived impossibilty to intervene with armed forces to Christian's favour forced the imperial side to postpone their objectives in the fields of dynastical and alliance policy. In comparison to these, less weight was given to maintaining the rights and position of the empire and the rights granted in its name. To the Habsburgs, maintaining the economical embargo of Sweden, run forcefully by Christian II, was the least preferred objective. In light of the results of the master's thesis, the conceived priorities of the Northern European policy adopted by the imperial side resembled their political priorities in general.

Odour Emissions from Tunnel Ventilated Poultry Housing

In Australia, factors such as local planning processes, urban encroachment into rural areas and intensification of the poultry industry have increased the potential for odour and dust nuisance. At present, accurate estimates of odour emissions from mechanically ventilated poultry housing systems do not exist for Australian conditions. This has made the poultry industry vulnerable to unsubstantiated criticism. Recently, the Australian poultry industry have made a significant investment in research to obtain accurate estimates of odour, dust and volatile chemical emission rates from typical poultry housing systems. This paper describes the measurement of odour emissions from tunnel ventilated poultry housing systems in different climatic zones in Queensland and Victoria, Australia (humid sub-tropical and Mediterranean respectively) during two seasons (summer and winter). Samples were collected at defined intervals over typical batch production cycles to define the odour emission profiles. These samples were analysed using dynamic olfactometry according to the Australian Standard 4323.3 to derive the odour concentration values. Ventilation rates were measured concurrently, allowing the calculation of odour emission rates. Odour concentration and emission rates were assessed in terms of ventilation rate, ambient and shed air temperature and relative humidity and litter moisture status. Odour emission rates varied with bird age. Seasonal differences in odour emission rate were also observed.

1-(2,4-Dichlorophenyl)-3-[4-(dimethylamino)-phenyl]prop-2-enone

In the title compound, C17H15Cl2NO, the dimethylaminophenyl group is close to coplanar with the central propenone group [dihedral angle =13.1 (1)degrees between the mean planes], while the dichlorophenyl group is twisted from the plane [dihedral angle = 64.0 (1)degrees].In the crystal, C-H center dot center dot center dot O and weak C-H center dot center dot center dot pi interactions are formed between molecules.

4-(4-Methoxyphenyl)-1-phenylpyridine-2,6(1H,3H)-dione

In the title compound, C18H15NO3, the pyridine-2,6-dione ring adopts an envelope conformation. The phenyl ring lies approximately perpendicular to the mean plane of the pyridine-2,6-dione ring [dihedral angle =81.5 (1)degrees], while the methoxyphenyl ring is tilted to the same plane by a dihedral angle of 34.8 (1)degrees. Intermolecular C-H center dot center dot center dot O interactions link the molecules into chains along [100].

4-[2-(1-Acetyl-2-oxopropylidene)-hydrazino]-N-(pyrimidin-2-yl)benzenesulfonamide

In the title compound, C15H15N5O4S, the dihedral angle between the pyrimidine and benzene rings is 84.56 (2)degrees. Intramolecular hydrazine-carbonyl N-H center dot center dot center dot O and intermolecular sulfonamide-pyridimine N-H center dot center dot center dot N hydrogen bonds stabilize the molecular and crystal structures, respectively.

5,7-Dimethoxy-2-phenyl-4H-chromen-4-one

The asymmetric unit of the title compound, C17H14O4, contains two independent molecules which differ in the relative orientations of the phenyl rings with repect to the essentially planar [maximum deviations of 0.029 (2) and 0.050 (2) angstrom in the two molecules] chromene fused-ring system, forming dihedral angles of 10.3 (5) and 30.86 (5)degrees in the two molecules. The crystal structure is stabilized by weak C-H center dot center dot center dot O and C-H center dot center dot center dot pi interactions, and pi-pi stacking interactions.