Effect of quantum nuclear motion on hydrogen bonding

This work considers how the properties of hydrogen bonded complexes, X-H center dot center dot center dot Y, are modified by the quantum motion of the shared proton. Using a simple two-diabatic state model Hamiltonian, the analysis of the symmetric case, where the donor (X) and acceptor (Y) have the same proton affinity, is carried out. For quantitative comparisons, a parametrization specific to the O-H center dot center dot center dot O complexes is used. The vibrational energy levels of the one-dimensional ground state adiabatic potential of the model are used to make quantitative comparisons with a vast body of condensed phase data, spanning a donor-acceptor separation (R) range of about 2.4-3.0 angstrom, i.e., from strong to weak hydrogen bonds. The position of the proton (which determines the X-H bond length) and its longitudinal vibrational frequency, along with the isotope effects in both are described quantitatively. An analysis of the secondary geometric isotope effect, using a simple extension of the two-state model, yields an improved agreement of the predicted variation with R of frequency isotope effects. The role of bending modes is also considered: their quantum effects compete with those of the stretching mode for weak to moderate H-bond strengths. In spite of the economy in the parametrization of the model used, it offers key insights into the defining features of H-bonds, and semi-quantitatively captures several trends. (C) 2014 AIP Publishing LLC.

AIM-Spice Integration of a Recursive Model for Threshold Voltage Shift in Thin Film Transistors

Non-crystalline semiconductor based thin film transistors are the building blocks of large area electronic systems. These devices experience a threshold voltage shift with time due to prolonged gate bias stress. In this paper we integrate a recursive model for threshold voltage shift with the open source BSIM4V4 model of AIM-Spice. This creates a tool for circuit simulation for TFTs. We demonstrate the integrity of the model using several test cases including display driver circuits.

Design of fully rotatable, roller-crank-driven, cam mechanisms for arbitrary motion specifications

The design of a non-traditional cam and roller-follower mechanism is described here. In this mechanism, the roller-crank rather than the cam is used as the continuous input member, while both complete a full rotation in each revolution and remain in contact throughout. It is noted that in order to have the cam fully rotate for every full rotation of the roller-crank, the cam cannot be a closed profile, rather the roller traverses the open cam profile twice in each cycle. Using kinematic analysis, the angular velocity of the cam when the roller traverses the cam profile in one direction, is related to the angular velocity of the cam when the roller retraces its path on the cam in the other direction. Thus, one can specify any arbitrary function relating the motion of the cam to the motion of the roller-crank for only 180 degrees of rotation in the angular velocity space. The motion of the cam in the remaining portion is then automatically determined. In specifying the arbitrary motion, many desirable characteristics such as multiple dwells, low acceleration and jerk, etc., can be obtained. Useful design equations are derived for this purpose. Using the kinematic inversion technique, the cam profile is readily obtained once the motion is specified in the angular velocity space. The only limitation to the arbitrary motion specification is making sure that the transmission angle never gets too low, so that the force will be transmitted efficiently from roller to cam. This is addressed by incorporating a transmission index into the motion specification in the synthesis process. Consequently, in this method we can specify any arbitrary motion within a permissible rone, such that the transmission index is higher than the specified minimum value. Single-dwell, double-dwell and a long hesitation motion are used as examples to demonstrate the ffectiveness of the design method. Force closure using an optimally located spring and quasi-kinetostatic analysis are also discussed. (C) 2001 Elsevier Science Ltd. All rights reserved.

Molecular Dissection of Mycobacterium tuberculosis Integration Host Factor Reveals Novel Insights into the Mode of DNA Binding and Nucleoid Compaction

Background: mIHF belongs to a subfamily of proteins, distinct from E. coli IHF. Results: Functionally important amino acids of mIHF and the mechanism(s) underlying DNA binding, DNA bending, and site-specific recombination are distinct from that of E. coli IHF. Conclusion: mIHF functions could contribute beyond nucleoid compaction. Significance: Because mIHF is essential for growth, the molecular mechanisms identified here can be exploited in drug screening efforts. The annotated whole-genome sequence of Mycobacterium tuberculosis revealed that Rv1388 (Mtihf) is likely to encode for a putative 20-kDa integration host factor (mIHF). However, very little is known about the functional properties of mIHF or the organization of the mycobacterial nucleoid. Molecular modeling of the mIHF three-dimensional structure, based on the cocrystal structure of Streptomyces coelicolor IHF duplex DNA, a bona fide relative of mIHF, revealed the presence of Arg-170, Arg-171, and Arg-173, which might be involved in DNA binding, and a conserved proline (Pro-150) in the tight turn. The phenotypic sensitivity of Escherichia coli ihfA and ihfB strains to UV and methyl methanesulfonate could be complemented with the wild-type Mtihf but not its alleles bearing mutations in the DNA-binding residues. Protein-DNA interaction assays revealed that wild-type mIHF, but not its DNA-binding variants, binds with high affinity to fragments containing attB and attP sites and curved DNA. Strikingly, the functionally important amino acid residues of mIHF and the mechanism(s) underlying its binding to DNA, DNA bending, and site-specific recombination are fundamentally different from that of E. coli IHF. Furthermore, we reveal novel insights into IHF-mediated DNA compaction depending on the placement of its preferred binding sites; mIHF promotes DNA compaction into nucleoid-like or higher order filamentous structures. We therefore propose that mIHF is a distinct member of a subfamily of proteins that serve as essential cofactors in site-specific recombination and nucleoid organization and that these findings represent a significant advance in our understanding of the role(s) of nucleoid-associated proteins.

Coded Illumination for Motion-blur Free Imaging of Cells on Cell-phone Based Imaging Flow Cytometer

Cell-phone based imaging flow cytometry can be realized by flowing cells through the microfluidic devices, and capturing their images with an optically enhanced camera of the cell-phone. Throughput in flow cytometers is usually enhanced by increasing the flow rate of cells. However, maximum frame rate of camera system limits the achievable flow rate. Beyond this, the images become highly blurred due to motion-smear. We propose to address this issue with coded illumination, which enables recovery of high-fidelity images of cells far beyond their motion-blur limit. This paper presents simulation results of deblurring the synthetically generated cell/bead images under such coded illumination.

Crowd Flow Segmentation based on Motion Vectors in H.264 Compressed Domain

In this work, we have explored the prospect of segmenting crowd flow in H. 264 compressed videos by merely using motion vectors. The motion vectors are extracted by partially decoding the corresponding video sequence in the H. 264 compressed domain. The region of interest ie., crowd flow region is extracted and the motion vectors that spans the region of interest is preprocessed and a collective representation of the motion vectors for the entire video is obtained. The obtained motion vectors for the corresponding video is then clustered by using EM algorithm. Finally, the clusters which converges to a single flow are merged together based on the bhattacharya distance measure between the histogram of the of the orientation of the motion vectors at the boundaries of the clusters. We had implemented our proposed approach on the complex crowd flow dataset provided by 1] and compared our results by using Jaccard measure. Since we are performing crowd flow segmentation in the compressed domain using only motion vectors, our proposed approach performs much faster compared to other pixel domain counterparts still retaining better accuracy.

Study of motion around a static black hole in Einstein and Lovelock gravity

We study motion around a static Einstein and pure Lovelock black hole in higher dimensions. It is known that in higher dimensions bound orbits exist only for a pure Lovelock black hole in all even dimensions, D = 2N + 2, where N is the degree of Lovelock polynomial action. In particular, we compute periastron shift and light bending, and the latter is given by one of the transverse spatial components of the Riemann curvature tensor. We also consider the pseudo-Newtonian potentials and Kruskal coordinates.

Action Recognition from Motion Capture Data using Meta-cognitive RBF Network Classifier

Action recognition plays an important role in various applications, including smart homes and personal assistive robotics. In this paper, we propose an algorithm for recognizing human actions using motion capture action data. Motion capture data provides accurate three dimensional positions of joints which constitute the human skeleton. We model the movement of the skeletal joints temporally in order to classify the action. The skeleton in each frame of an action sequence is represented as a 129 dimensional vector, of which each component is a 31) angle made by each joint with a fixed point on the skeleton. Finally, the video is represented as a histogram over a codebook obtained from all action sequences. Along with this, the temporal variance of the skeletal joints is used as additional feature. The actions are classified using Meta-Cognitive Radial Basis Function Network (McRBFN) and its Projection Based Learning (PBL) algorithm. We achieve over 97% recognition accuracy on the widely used Berkeley Multimodal Human Action Database (MHAD).

Molecular Dissection of Mycobacterium tuberculosis Integration Host Factor Reveals Novel Insights into the Mode of DNA Binding and Nucleoid Compaction

The annotated whole-genome sequence of Mycobacterium tuberculosis indicated that Rv1388 (Mtihf) likely encodes a putative 20 kDa integration host factor (mIHF). However, very little is known about the functional properties of mIHF or organization of mycobacterial nucleoid. Molecular modeling of the mIHF three-dimensional structure, based on the cocrystal structure of Streptomyces coelicolor IHF-duplex DNA, a bona fide relative of mIHF, revealed the presence of Arg170, Arg171, and Arg173, which might be involved in DNA binding, and a conserved proline (P150) in the tight turn. The phenotypic sensitivity of Escherichia coli Delta ihfA and Delta ihfB strains to UV and methylmethanesulfonate could be complemented with the wild-type Mtihf, but not its alleles bearing mutations in the DNA-binding residues. Protein DNA interaction assays revealed that wild-type mIHF, but not its DNA-binding variants, bind with high affinity to fragments containing attB and attP sites and curved DNA. Strikingly, the functionally important amino acid residues of mIHF and the mechanism(s) underlying its binding to DNA, DNA bending, and site-specific recombination are fundamentally different from that of E. coli IHF alpha beta. Furthermore, we reveal novel insights into IHF-mediated DNA compaction depending on the placement of its preferred binding sites; mIHF promotes compaction of DNA into nucleoid-like or higher-order filamentous structures. We hence propose that mIHF is a distinct member of a subfamily of proteins that serve as essential cofactors in site-specific recombination and nucleoid organization and that these findings represent a significant advance in our understanding of the role(s) of nucleoid-associated proteins.

Active learning in keyword search-based data integration

The problem of scaling up data integration, such that new sources can be quickly utilized as they are discovered, remains elusive: Global schemas for integrated data are difficult to develop and expand, and schema and record matching techniques are limited by the fact that data and metadata are often under-specified and must be disambiguated by data experts. One promising approach is to avoid using a global schema, and instead to develop keyword search-based data integration-where the system lazily discovers associations enabling it to join together matches to keywords, and return ranked results. The user is expected to understand the data domain and provide feedback about answers' quality. The system generalizes such feedback to learn how to correctly integrate data. A major open challenge is that under this model, the user only sees and offers feedback on a few ``top-'' results: This result set must be carefully selected to include answers of high relevance and answers that are highly informative when feedback is given on them. Existing systems merely focus on predicting relevance, by composing the scores of various schema and record matching algorithms. In this paper, we show how to predict the uncertainty associated with a query result's score, as well as how informative feedback is on a given result. We build upon these foundations to develop an active learning approach to keyword search-based data integration, and we validate the effectiveness of our solution over real data from several very different domains.

A Cause and Effect Analysis of Motion Trajectories for Modeling Actions

An action is typically composed of different parts of the object moving in particular sequences. The presence of different motions (represented as a 1D histogram) has been used in the traditional bag-of-words (BoW) approach for recognizing actions. However the interactions among the motions also form a crucial part of an action. Different object-parts have varying degrees of interactions with the other parts during an action cycle. It is these interactions we want to quantify in order to bring in additional information about the actions. In this paper we propose a causality based approach for quantifying the interactions to aid action classification. Granger causality is used to compute the cause and effect relationships for pairs of motion trajectories of a video. A 2D histogram descriptor for the video is constructed using these pairwise measures. Our proposed method of obtaining pairwise measures for videos is also applicable for large datasets. We have conducted experiments on challenging action recognition databases such as HMDB51 and UCF50 and shown that our causality descriptor helps in encoding additional information regarding the actions and performs on par with the state-of-the art approaches. Due to the complementary nature, a further increase in performance can be observed by combining our approach with state-of-the-art approaches.

Integrating AlGaN/GaN high electron mobility transistor with Si: A comparative study of integration schemes

AlGaN/GaN high electron mobility transistor stacks deposited on a single growth platform are used to compare the most common transition, AlN to GaN, schemes used for integrating GaN with Si. The efficiency of these transitions based on linearly graded, step graded, interlayer, and superlattice schemes on dislocation density reduction, stress management, surface roughness, and eventually mobility of the 2D-gas are evaluated. In a 500 nm GaN probe layer deposited, all of these transitions result in total transmission electron microscopy measured dislocations densities of 1 to 3 x 10(9)/cm(2) and <1 nm surface roughness. The 2-D electron gas channels formed at an AlGaN-1 nm AlN/GaN interface deposited on this GaN probe layer all have mobilities of 1600-1900 cm(2)/V s at a carrier concentration of 0.7-0.9 x 10(13)/cm(2). Compressive stress and changes in composition in GaN rich regions of the AlN-GaN transition are the most effective at reducing dislocation density. Amongst all the transitions studied the step graded transition is the one that helps to implement this feature of GaN integration in the simplest and most consistent manner. (C) 2015 AIP Publishing LLC.

Note: A resonating reflector-based optical system for motion measurement in micro-cantilever arrays

A robust, compact optical measurement unit for motion measurement in micro-cantilever arrays enables development of portable micro-cantilever sensors. This paper reports on an optical beam deflection-based system to measure the deflection of micro-cantilevers in an array that employs a single laser source, a single detector, and a resonating reflector to scan the measurement laser across the array. A strategy is also proposed to extract the deflection of individual cantilevers from the acquired data. The proposed system and measurement strategy are experimentally evaluated and demonstrated to measure motion of multiple cantilevers in an array. (C) 2015 AIP Publishing LLC.

Divide and Conquer: Efficient Large-Scale Structure from Motion Using Graph Partitioning

Despite significant advances in recent years, structure-from-motion (SfM) pipelines suffer from two important drawbacks. Apart from requiring significant computational power to solve the large-scale computations involved, such pipelines sometimes fail to correctly reconstruct when the accumulated error in incremental reconstruction is large or when the number of 3D to 2D correspondences are insufficient. In this paper we present a novel approach to mitigate the above-mentioned drawbacks. Using an image match graph based on matching features we partition the image data set into smaller sets or components which are reconstructed independently. Following such reconstructions we utilise the available epipolar relationships that connect images across components to correctly align the individual reconstructions in a global frame of reference. This results in both a significant speed up of at least one order of magnitude and also mitigates the problems of reconstruction failures with a marginal loss in accuracy. The effectiveness of our approach is demonstrated on some large-scale real world data sets.

Crystal chemistry and photomechanical behavior of 3,4-dimethoxycinnamic acid: correlation between maximum yield in the solid-state topochemical reaction and cooperative molecular motion

A new monoclinic polymorph, form II (P2(1)/c, Z = 4), has been isolated for 3,4-dimethoxycinnamic acid (DMCA). Its solid-state 2 + 2 photoreaction to the corresponding alpha-truxillic acid is different from that of the first polymorph, the triclinic form I (P (1) over bar, Z = 4) that was reported in 1984. The crystal structures of the two forms are rather different. The two polymorphs also exhibit different photomechanical properties. Form I exhibits photosalient behavior but this effect is absent in form II. These properties can be explained on the basis of the crystal packing in the two forms. The nanoindentation technique is used to shed further insights into these structure-property relationships. A faster photoreaction in form I and a higher yield in form II are rationalized on the basis of the mechanical properties of the individual crystal forms. It is suggested that both Schmidt-type and Kaupp-type topochemistry are applicable for the solid-state trans-cinnamic acid photodimerization reaction. Form I of DMCA is more plastic and seems to react under Kaupp-type conditions with maximum molecular movements. Form II is more brittle, and its interlocked structure seems to favor Schmidt-type topochemistry with minimum molecular movement.