Large cryptic internal sequence repeats in protein structures from Homo sapiens

Amino acid sequences are known to constantly mutate and diverge unless there is a limiting condition that makes such a change deleterious. However, closer examination of the sequence and structure reveals that a few large, cryptic repeats are nevertheless sequentially conserved. This leads to the question of why only certain repeats are conserved at the sequence level. It would be interesting to find out if these sequences maintain their conservation at the three-dimensional structure level. They can play an active role in protein and nucleotide stability, thus not only ensring proper functioning but also potentiating malfunction and disease. Therefore, insights into any aspect of the repeats - be it structure, function or evolution - would prove to be of some importance. This study aims to address the relationship between protein sequence and its three-dimensional structure, by examining if large cryptic sequence repeats have the same structure.

Conformation of polypeptide-chains containing both l-residues and D-residues .2. Double-helical structures of poly-ld-peptides

Polypeptides with alternating L- and D-amino acid residues can take up stereochemically satisfactory coaxial double-helical structures, both antiparallel and parallel, which are stabilized by systematic interchain NH O hydrogen bonds. Semiempirical energy calculations over allowed regions of conformational space have yielded the characteristics of these double-helices. There are four possible types of antiparallel double-helices - A3, A4, A5 and A6, with n, the number of LD peptide units per turn, around 2.8, 3.6, 4.5 and 5.5 respectively, while for the parallel double-helices there are two types, P3 and P4, having similar helical parameters as in A3 and A4. The hydrogen-bonding scheme restricts the pitch in all the models to the narrow range of 10.0 to 11.5 Å. All these helices have large central cores whose radii increase proportionately with n. In this respect, A3 and A4 are suitable models for the structure of gramicidin A. In terms of their relative energies, antiparallel double-helices are marginally more stable than those with parallel strands. Our results indicate that the energy differences amongst the members in the antiparallel family are not significant and thus provide an explanation for the polymorphism reported for poly(γ-benzyl-LD-glutamate).

High-Rate Space-Time Coded Large-MIMO Systems: Low-Complexity Detection and Channel Estimation

In this paper, we present a low-complexity algorithm for detection in high-rate, non-orthogonal space-time block coded (STBC) large-multiple-input multiple-output (MIMO) systems that achieve high spectral efficiencies of the order of tens of bps/Hz. We also present a training-based iterative detection/channel estimation scheme for such large STBC MIMO systems. Our simulation results show that excellent bit error rate and nearness-to-capacity performance are achieved by the proposed multistage likelihood ascent search (M-LAS) detector in conjunction with the proposed iterative detection/channel estimation scheme at low complexities. The fact that we could show such good results for large STBCs like 16 X 16 and 32 X 32 STBCs from Cyclic Division Algebras (CDA) operating at spectral efficiencies in excess of 20 bps/Hz (even after accounting for the overheads meant for pilot based training for channel estimation and turbo coding) establishes the effectiveness of the proposed detector and channel estimator. We decode perfect codes of large dimensions using the proposed detector. With the feasibility of such a low-complexity detection/channel estimation scheme, large-MIMO systems with tens of antennas operating at several tens of bps/Hz spectral efficiencies can become practical, enabling interesting high data rate wireless applications.

Crystal Structures of a New Polymorphic Form of Gabapentin Monohydrate and the E and Z Isomers of 4-Tertiarybutylgabapentin

Gabapentin, a widely used antiepileptic drug, crystallizes in multiple polymorphic forms. A new crystal form of gabapentin monohydrate in the space group Pbca is reported and the packing arrangement compared with that of a previously reported polymorph in the space group P2(1)/c [Ibers, J.A. (2001) Acta Crystallogr; C57:641]. Gabapentin polymorphs can also occur from a selection of one of the two distinct chair forms of the 1,1-disubstituted cyclohexane. Crystal structures of the E and Z isomers of 4-tert-butylgabapentin provide models for analyzing anticipated packing modes in the conformational isomers of gabapentin. The E isomer crystallized in the space group Pca2(1), while the Z isomer crystallized in the space group P2(1)/c. The crystal structure of E-4-tert-butylgabapentin provides the only example of a structure in a non-centrosymmetric space group. Crystal structures of the hydrochloride and hydrobromide salts of 4-tert-butyl derivatives are reported. The results suggest that for gabapentin, a large 'polymorph-space' may be anticipated, in view of the multiple conformational states that are accessible to the molecule.

Modular design of synthetic protein mimics. Crystal structures, assembly, and hydration of two 15- and 16-residue apolar, leucyl-rich helical peptides

Two IS- and 16-residue peptides containing a-aminoisobutyric acid (Aib) have been synthesized, as part of a strategy to construct stereochemically rigid peptide helices, in a modular approach to design of protein mimics. The peptides Boc-(Val-Ala-Leu-Aib),-OMe ( I ) and Boc-Val-Ala-Leu-Aib-Val-Ala-Leu-(Val-Ala-Leu-Aib()11z)- OhaMvee been crystallized.Both crystals are stable only in the presence of mother liquor or water. The crystal data are as follows. I: C78H140N16019~2H20,P2,, a = 16.391 (3) A, b = 16.860 (3) A, c = 18.428 (3) A, p = 103.02 (I)O, Z = 2, R = 9.6% for 3445 data with lFol >30(F), resolution 0.93 A. 11: C7,Hl,,N,S018.7.5H,0, C2221, a = 18.348 ( 5 ) A, b = 47.382 (1 1) A, c = 24.157 ( 5 ) A, Z =8, R = l0,6%, for 3147 data with lFol > 3a(F), resolution 1.00 A. The 15-residue peptide (11) is entirely a helical, while the 16-residue peptide ( I ) has a short segment of 310 helix at the N terminus. The packing of the helices in the crystals is rather incfficicnt with no particular attractions between Leu-Leu side chains, or any other pair. Both crystals have fairly large voids, which are filled with water molecules in a disordered fashion. Water molecule sites near the polar head-to-tail regions are well detcrmined, those closer to the hydrophobic side chains less so and a number of possible water sites in the remaining "empty" space are not determined. No interdigitation of Leu side chains is observed in the crystal as is hypothesized in the "leucine zipper" class of DNA binding proteins.

Managers Talk about Gender: What Managers in Large Transnational Corporations Say about Gender Policies, Structures and Practices

Mainstream research on management generally continues to ignore gender relations. Even so, over recent years there has been a major growth of international research on gender relations in organizations. Yet, most of this has focused on gender relations in lower or middle levels rather than at the apex of the organization. This book draws on research on gender policies, structures and practices of management in large Finnish corporations. It builds on earlier survey work of gender policies in the 100 largest corporations in Finland, to examine, through qualitative interviews, more detailed gendered processes in seven selected corporations. These represent corporations that are ‘relatively active’, ‘moderately active’, and ‘not active’ in relation to gender equality. Key issues include contrasts between formal policies and organizational practices; different corporate contexts and individual managers’ views; definition and scope of gender policy; and the relation of gender policies and diversity policy. This focus on gender policies is understood and located within organizational structures, most obviously gendered corporate hierarchies. Important structures include national context in relation to transnationalization, relations of headquarters and subsidiaries, and interrelations of management, policy development and policy implementation. Gender relations in practice and gender practices are considered in more detail. These women and men managers operate at the intersections of gendered transnational managerial work, careers and family-type relations, including marriage and children, or lack thereof. Women and men managers may be part of the same management levels or management teams, but have totally different family-type situations and gendered experiences. Interconnections of management, domestic life and transnationalizations are intensely gendered matters. The debate on the public/private continues to be important for both gender relations and organizational relations, but complicated through transnationalizations. The modern transnational corporation is considered in terms of gender divisions and gender power, with particular reference to top management. The concluding discussion notes implications for research and policy.

Dependence of the large-scale vortex instability on latitude, stratification and domain size

In an earlier study, we reported on the excitation of large-scale vortices in Cartesian hydrodynamical convection models subject to rapid enough rotation. In that study, the conditions for the onset of the instability were investigated in terms of the Reynolds (Re) and Coriolis (Co) numbers in models located at the stellar North pole. In this study, we extend our investigation to varying domain sizes, increasing stratification, and place the box at different latitudes. The effect of the increasing box size is to increase the sizes of the generated structures, so that the principal vortex always fills roughly half of the computational domain. The instability becomes stronger in the sense that the temperature anomaly and change in the radial velocity are observed to be enhanced. The model with the smallest box size is found to be stable against the instability, suggesting that a sufficient scale separation between the convective eddies and the scale of the domain is required for the instability to work. The instability can be seen upto the colatitude of 30 degrees, above which value the flow becomes dominated by other types of mean flows. The instability can also be seen in a model with larger stratification. Unlike the weakly stratified cases, the temperature anomaly caused by the vortex structures is seen to depend on depth.

High-Rate Space-Time Coded Large MIMO Systems: Low-Complexity Detection and Performance

Large MIMO systems with tens of antennas in each communication terminal using full-rate non-orthogonal space-time block codes (STBC) from Cyclic Division Algebras (CDA) can achieve the benefits of both transmit diversity as well as high spectral efficiencies. Maximum-likelihood (ML) or near-ML decoding of these large-sized STBCs at low complexities, however, has been a challenge. In this paper, we establish that near-ML decoding of these large STBCs is possible at practically affordable low complexities. We show that the likelihood ascent search (LAS) detector, reported earlier by us for V-BLAST, is able to achieve near-ML uncoded BER performance in decoding a 32x32 STBC from CDA, which employs 32 transmit antennas and sends 32(2) = 1024 complex data symbols in 32 time slots in one STBC matrix (i.e., 32 data symbols sent per channel use). In terms of coded BER, with a 16x16 STBC, rate-3/4 turbo code and 4-QAM (i.e., 24 bps/Hz), the LAS detector performs close to within just about 4 dB from the theoretical MIMO capacity. Our results further show that, with LAS detection, information lossless (ILL) STBCs perform almost as good as full-diversity ILL (FD-ILL) STBCs. Such low-complexity detectors can potentially enable implementation of high spectral efficiency large MIMO systems that could be considered in wireless standards.

Network properties of protein-decoy structures

Convergence of the vast sequence space of proteins into a highly restricted fold/conformational space suggests a simple yet unique underlying mechanism of protein folding that has been the subject of much debate in the last several decades. One of the major challenges related to the understanding of protein folding or in silico protein structure prediction is the discrimination of non-native structures/decoys from the native structure. Applications of knowledge-based potentials to attain this goal have been extensively reported in the literature. Also, scoring functions based on accessible surface area and amino acid neighbourhood considerations were used in discriminating the decoys from native structures. In this article, we have explored the potential of protein structure network (PSN) parameters to validate the native proteins against a large number of decoy structures generated by diverse methods. We are guided by two principles: (a) the PSNs capture the local properties from a global perspective and (b) inclusion of non-covalent interactions, at all-atom level, including the side-chain atoms, in the network construction accommodates the sequence dependent features. Several network parameters such as the size of the largest cluster, community size, clustering coefficient are evaluated and scored on the basis of the rank of the native structures and the Z-scores. The network analysis of decoy structures highlights the importance of the global properties contributing to the uniqueness of native structures. The analysis also exhibits that the network parameters can be used as metrics to identify the native structures and filter out non-native structures/decoys in a large number of data-sets; thus also has a potential to be used in the protein `structure prediction' problem.

Network properties of decoys and CASP predicted models: a comparison with native protein structures

Protein structure space is believed to consist of a finite set of discrete folds, unlike the protein sequence space which is astronomically large, indicating that proteins from the available sequence space are likely to adopt one of the many folds already observed. In spite of extensive sequence-structure correlation data, protein structure prediction still remains an open question with researchers having tried different approaches (experimental as well as computational). One of the challenges of protein structure prediction is to identify the native protein structures from a milieu of decoys/models. In this work, a rigorous investigation of Protein Structure Networks (PSNs) has been performed to detect native structures from decoys/ models. Ninety four parameters obtained from network studies have been optimally combined with Support Vector Machines (SVM) to derive a general metric to distinguish decoys/models from the native protein structures with an accuracy of 94.11%. Recently, for the first time in the literature we had shown that PSN has the capability to distinguish native proteins from decoys. A major difference between the present work and the previous study is to explore the transition profiles at different strengths of non-covalent interactions and SVM has indeed identified this as an important parameter. Additionally, the SVM trained algorithm is also applied to the recent CASP10 predicted models. The novelty of the network approach is that it is based on general network properties of native protein structures and that a given model can be assessed independent of any reference structure. Thus, the approach presented in this paper can be valuable in validating the predicted structures. A web-server has been developed for this purpose and is freely available at http://vishgraph.mbu.iisc.ernet.in/GraProStr/PSN-QA.html.

Space experimental device on Marangoni drop migrations of large Reynolds numbers

The space experimental device for testing the Marangoni drop migrations has been discussed in the present paper. The experiment is one of the spaceship projects of China. In comparison with similar devices, it has the ability of completing all the scientific experiments by both auto controlling and telescience methods. It not only can perform drop migration experiments of large Reynolds numbers but also has an equi-thick interferential system.

On the computation of space-time correlations by large-eddy simulation

The effect of subgrid-scale (SGS) modeling on velocity (space-) time correlations is investigated in decaying isotropic turbulence. The performance of several SGS models is evaluated, which shows superiority of the dynamic Smagorinsky model used in conjunction with the multiscale large-eddy simulation (LES) procedure. Compared to the results of direct numerical simulation, LES is shown to underpredict the (un-normalized) correlation magnitude and slightly overpredict the decorrelation time scales. This can lead to inaccurate solutions in applications such as aeroacoustics. The underprediction of correlation functions is particularly severe for higher wavenumber modes which are swept by the most energetic modes. The classic sweeping hypothesis for stationary turbulence is generalized for decaying turbulence and used to analyze the observed discrepancies. Based on this analysis, the time correlations are determined by the wavenumber energy spectra and the sweeping velocity, which is the square root of the total energy. Hence, an accurate prediction of the instantaneous energy spectra is most critical to the accurate computation of time correlations. (C) 2004 American Institute of Physics.