bluuebunny/crossref_metadata_2025 huggingface dataset:
Dental Sexual Dimorphism
Authors: Sharma Manisha , Gupta Sameer , Sharma Avdesh , Bhardwaj Vandana , Sharma Pooja , Kumar Pradeep
Published: October 2018

Objective : Forensic odontology is a lineage that deals in relation to jaws and teeth as evidence to law and justice. Tooth serves as a prime importance in the context of sex identification. (1) To investigate whether there exists any correlation between odontometric measures and sexual dimorphism. (2) To compare the inter-canine arch width of mandible. (3) To evaluate the mean value of standard mandibular canine index. Method: This study is an odontometric analysis performed intra-orally with a sample of 150 teeth (75male:75 female) on students of Kanti Devi Dental college, Mathura. Mesiodistal dimensions of mandibular right and left canine with a caliper device and statistical analysis for significance of sexual dimorphism was done with student’s t test. Result: The result showed that sexual dimorphism is significant in relation to mesiodistal diameter of canine. Furthermore, there was statistical significant difference in tooth crown dimension between males and females where the males showed higher mean values. Conclusion: The study show definite statistically significant sexual dimorphism hence they can play significant role in providing expertise in civil & criminal proceedings to ensure that forensic dentistry will remain viable component of forensic medicine.
Oral Health Status and Treatment Needs Among Residents of Orphanages in Panchkula District, Haryana, India
Authors: Bansal Mohit , Veeresha K , Walia Navdeep
Published: October 2018

Objective: To assess the oral health status and treatment needs among residents of orphanages in Panchkula district. Materials and Methods: A cross-sectional study was conducted at 11 orphanages of Panchkula District in which all the 464 subjects aged 4-26 years were examined. A Modified WHO format (1997) was used to record the oral health status and demographic details. The inmates needing the treatment were treated up to the best possible extent. Results: The prevalence of dental caries in permanent dentition was found to be 22.7% while for the primary dentition was 5.73%. The mean DMFT was 1.01 whereas the mean dft was 0.28. 58.1% had healthy periodontium, 28% had CPI score 2 followed by 13.6% who had CPI score 1. 16.4% subjects had various grades of dental fluorosis. 56.7% of the subjects had never visited a dental surgeon. Conclusion: The results from this baseline study indicate that the prevalence of dental diseases is high among orphans. They have many cumulative treatment needs and very poor access to oral health care. Therefore, educational programs are to be initiated for the orphans regarding causes, prevention and treatment of dental diseases. It is crucial to generate considerable efforts to implement health promotion strategies to reverse the observed trends and to provide treatment to dental problems to prevent their biologic and psychological consequences.
Surgical Vs Nonsurgical Therapy Adjuncted with Tetracycline Local Drug Delivery in Diabetic Patients: A Randomized Clinical Trial
Authors: Karnik Aashutosh , Baburaj Mala
Published: October 2018

Objectives: The present study was carried out to determine if non-surgical therapy adjuncted with local drug delivery of tetracycline fibers produces at least optimally comparable results as surgical therapy in non-insulin dependent diabetic individuals with moderate to severe periodontitis. Method and Materials: 80 sites with periodontal pockets measuring 5-8 mm in 40 controlled non-insulin dependent diabetes mellitus patients were treated with either tetracyclinelocal drug deliveryorflap surgery. Measurements of Probing pocket depth and Clinical attachment level at selected sites in each patient along with Plaque Index and Gingival Index were documented at baseline and after 4 weeks, 6 weeks, 9 weeks and 12 weeks post treatment. Results: Both non-surgical therapy adjuncted with local drug delivery and surgical therapy were found to be comparably effectivein reduction of all parameters except Probing Pocket Depth, for which surgical therapy wasstatistically significantly more efficacious(p<0.01), though clinically the difference was insignificant. Conclusions: Within the limits of the study, non-surgical therapy adjuncted with local drug delivery of tetracycline fibers appears to be clinically as efficacious as surgical therapy and may be employed as the preferred therapy for treatment of deep pockets measuring 5-8 mm in controlled non-insulin dependent diabetes mellitus patients.
Prosthetic Rehabilitation of A 3 Year Old Child With Ectodermal Dysplasia – A Case Report
Authors: Bector Aditi , Kaur Avninder , Acharya Shivesh , Rajpal Sumeet , Awasthi Surabhi
Published: October 2018

Ectodermal dysplasia are rare hereditary disorders characterized by abnormal development of certain tissues and structures of ectodermal origin. Children affected need multidisciplinary approach and a removable prosthesis is recommended in initial years of life to prevent bone resorption, improve esthetics, mastication and speech apart from boosting self image. Implants are recommended only once the growth is complete. This case reports hypohidrotic ectodermal dysplasia with partial anodontia in a 3 year old child, rehabilitated with partial denture in maxillary and complete denture in mandibular arch.
Comparison of Prevalence of Periodontitis with Different Indices in Population of District Ghaziabad
Authors: Kumar Vimal , Arora Pallak , Khatri Manish , Sharma Shivani , Malhotra Sumit , Sharma Vandana
Published: October 2018

Objective: To estimate the prevalence of periodontal disease with different indices. Methods & materials: The study population consisted of multistage stratified random sample of 1300 subjects from total population of district Ghaziabad. A cross-sectional study was conducted with multi stage stratified random sampling techniques to select the sample population. The subjects were divided into different age groups and the periodontal assessment was made on the basis of CPITN index and ESI Index. Results: The CPITN has shown to estimate incorrect periodontal disease prevalence because of its underestimation of the disease severity. A huge difference was noticed in the prevalence rate of periodontitis when subjects were examined with ESI index. Conclusion Periodontal disease was found to be highly prevalent in the study population and severity of disease increased with age. More number of subjects in younger age group were found to be healthy.
The Effect of Different Post Materials and Cements on Fracture Resistance of Endodontically Treated Teeth–An in Vitro Study
Authors: Kumar Rajneesh , Garg Nisha , Bogra Poonam , Nikhil Vineeta , Garg Amit , Thakur Anamika
Published: October 2018

Objective: To evaluate the effect of various post materials and cements on fracture resistance of endodontically treated teeth. Material and methods: Three post systems; custom made Ni-Cr post and core, prefabricated stainless steel and carbon fibre post with composite core and two different luting cements i.e glass ionomer and resin cements were used. Results and conclusions: Carbon fibre post cemented with resin cements showed higher failure load than Ni-Cr and stainless steel post and resin cement performed better than glass ionomer cement, the mode of fracture was more favourable with carbon fibre post than in metallic post.
Widening The Horizon of Forensic Dentistry
Authors: Arora Sheen , Arora Aman , Gupta Nitika , Goyal Aditi
Published: October 2018

Denture labelling is not a new concept in either prosthetic or forensic dentistry and its routine practice has been urged by forensic dentists internationally for many years. Prosthodontists are playing very important role in forensic dentistry as they are concerned with fabrication of various prosthesis which can serve as an important tool for identification. The main objective of this article is to discuss the various methods available for denture marking along with three case reports.
Periodontal Microsurgery and Microsurgical Instrumentation: A Review
Authors: Kang Kawaldeep , Grover Deepak , Goel Viniti , Kaushal Sumit , Kaur Gurpreet
Published: October 2018

Increasing surgical refinement of procedures to meet both biologic and esthetic demands of patients is seen in today's periodontal practice. For these new technologies, instruments, and surgical techniques are necessary. Technical skills of the clinician are challenged by the limit of range of visual acuity. Periodontal microsurgery improves the outcome of basic periodontal surgical procedures by enhancing normal vision through magnification along with favorable lighting system. It gives enhanced outcomes not possible with traditional macrosurgery in terms of passive wound closure and reduced tissue trauma. The purpose of this review is to provide brief knowledge of periodontal microsurgery: the role of magnification, microsurgical instrumentation and applications of microsurgery.
Botox – A New Weapon in a Dentist's Arsenal
Authors: Sachdeva Mitasha , Dua Vinay , Gupta Puneet , Ahuja Gaurav
Published: October 2018

Botulinum toxin was first used therapeutically by a German physician Justinus Kerner (1786-1862). Trade name BOTOX was given by Allergan, Inc, Irvine, Calif for treating strabismus, blepharospasm, and hemifacial spasm. It is neurotoxin derived from an anaerobic bacteria Clostridium botulinum. The toxin inhibits the release of acetylcholine (ACH), a neurotransmitter responsible for the activation of muscle contraction and its administration results in diminution of tone in the injected muscle. It has found a variety of uses in dentistry like treatment of gummy smile, masseteric hypertrophy, bruxism, temporomandibular disorders and so on. It is a minimally invasive and cosmetically effective method of treating several conditions with excessive muscle contraction.
Bisphosphonates and Implants
Authors: Goyal Eva , Sharma Vivek , Bhatia Vineet , Gill Jaspreet , Gupta Gagandeep
Published: October 2018

The posterior portion of the maxilla has been described as the most difficult part of the mouth for the implant practitioner, and it requires great ability to achieve successful results. Anatomical considerations include reduced bone quantity, especially in patients who have had alveolar resorption in the wake of tooth loss. So, it may be necessary to perform a bone augmentation procedure before placing the implant. However, one disadvantage of using autogenous bone is the unpredictable bone resorption, which might be reduced by the use of bisphosphonates, perhaps locally. Bisphosphonates have been tested for treating osteoporosis and they are in clinical use. These drugs can also be used to reduce peri-implant resorption thereby allowing orthopedic implants to achieve a stronger primary fixation. Once released from the surface of a coated implant, bisphosphonates reduce osteoclast activity, thereby changing the balance of bone turnover, leading to a net increase in local bone density. Clinically, this idea has been tested in orthopedics but not in dentistry. For dental implants, improved fixation would enable surgeons to push the limits regarding the quality of bone (in a surgical sense) in which implants can be inserted.
To Evaluate the Marginal Fit of Metal Copings Fabricated by Conventional Casting Procedure and Direct Metal Laser Sintering Technology – an In Vitro Study
Authors: Sharma Monica , Bansal Ajay , Panthi Sunny , Malik Shefali , Sharma Atulya
Published: October 2018

Purpose: The purpose of this in vitro study was to evaluate marginal fit of cobalt- chromium (Co-Cr) copings fabricated by direct metal laser sintering system (DMLS) and conventional lost-wax technique (LW). Materials and method: Forty tooth preparations were carried out over extracted mandibular molars. They were divided into two groups A and B of 20 each. For group A Co-Cr copings were fabricated by direct metal laser sintering (DMLS) and for group B by lost wax technique (LW). Glass –ionomer cement (GIC) was used to tack the copings over their preparations. Marginal fit was then evaluated directly under the stereomicroscope. Results: The mean marginal gap of group A was 27.9 ± 2.4 μm and group B was 40.4 ±6 μm. Statistical analysis using t - test showed highly significant difference (P>.05) between the marginal mean of the DMLS (group A) compared to LW (group B). Conclusion: The DMLS copings demonstrated superior marginal fit compared to that of conventional Co-Cr casted copings.
Blood Groups: A Probable Link to Periodontal Diseases
Authors: Jain Aditi , G. Devaraj , Kuckreja Harinder , Kuckreja KBS
Published: October 2018

The presence or absence of blood group antigens has been associated with various diseases, with antigens also acting as receptors for infectious agents. There is paucity of literature available in assessing the relative liability of blood group phenotypes to periodontal diseases. The objective of this study was to determine the association of the ABO blood group and Rhesus factor with periodontal disease to assess whether they can behave as predictors of periodontal diseases. The data was collected from randomly selected 100 individuals who were referred to the Department of Periodontics & Implantology, Mahatma Gandhi Dental College & Hospital, Jaipur for periodontal ailment management or for other reasons related to dental health. The subjects were categorized into three groups according to Russel's Periodontal index: healthy periodontium, gingivitis & periodontitis. Blood samples were collected to identify the ABO blood group and Rh factor by the slide method. The effect of blood subgroups on periodontal health, gingivitis and periodontitis was investigated separately. Results & Conclusion: More number of healthy subjects in blood group A. Gingivitis and periodontitis were found more in blood group O and blood group AB, respectively. Rh positive subjects had higher distribution in all study groups.
Compound and Complex Odontoma Associated with Eruption Disturbances and its Management: Report of two Cases
Authors: Kumar Dinesh , Singh Gurnam , Kapoor Swati , Sethi Shobit , Bajaj Puneet , Mittal Sanjay
Published: October 2018

The most common type of odontogenic tumours is odontomas. Generally, they are benign and asymptomatic in nature. This paper describes two varieties of odontomas in two different cases. In first case a compound odontoma present in maxillary anterior region lead to over retention of primary teeth and non eruption of permanent teeth. Retained deciduous teeth and the lesion were removed and permanent teeth were allowed to erupt and orthodontic treatment was done. In 2nd case a complex odontoma was incidentally found when patient reported for extraction of mandibular third molar which was surgically excised. The results achieved indicate that the early diagnosis of odontomas allows the adoption of a less complex and expensive treatment and ensures better prognosis.
Electronic Registration in Complementary/Homeopathic Medical Practice with Identification of ‘Best Homeopathic Cases’: A Pilot Study
Authors: Klein-Laansma Christien , Rutten Alexander , Fruijtier Paul , Wijtenburg Huib
Published: October 2018

Background Practice-based registration could identify ‘general’ and ‘homeopathic’ prognostic factors for therapeutic success in patients who seek complementary and alternative medicine (CAM)/homeopathic treatment. Identification of ‘best homeopathic cases’ within a database could inform clinical research and improve homeopathic practice.

Objective To investigate the feasibility of registration in daily CAM/homeopathic practice, evaluate patient-reported outcome measures and tools for identifying ‘best homeopathic cases’ and to make recommendations for an electronic database.

Methods In 2015 and 2016, 25 homeopathic doctors registered details of a maximum of 20 patients each, with 6 months of follow-up (extended follow-up for ‘best homeopathic cases’), in Excel or in the Homeopathic Administration and Registration Program (HARP) database. Informed consent was obtained from each patient. Patient-perceived change of main complaint was measured by a 7-point Likert scale. Best homeopathic cases were defined by treatment with one homeopathic medicine, ≥ 2 months of follow-up, result score +2 to +4 on a 9-point Likert scale by the doctor, and by changes that could be attributed to the homeopathic medicine. Association between scores for change of main complaint and scores for ‘best homeopathic case’ was analysed by the Kruskal gamma test.

Results Three-hundred and ninety-nine patients were included. In 49.1%, the main complaint was present for ≥ 2 years. The most common diagnosis was ‘fatigue’ (N = 56; 14%). Major improvement in the main complaint (score +3) was reported by 22 to 26% at consecutive follow-up visits. One-hundred and ninety-six patients were treated with a single homeopathic medicine, among whom 66 ‘best homeopathic cases’ were identified. The correlation between patient-reported changes of main complaint and assessment by the doctor was significant (gamma = 0.832; p < 0.001).

Conclusions Registration of (co-)diagnoses, chronicity, treatments and outcomes in homeopathic practice with identification of ‘best homeopathic cases’ is feasible, using the tools provided. A user-friendly electronic database for efficient recording is recommended.
Experimental investigation of an S-band triple cavity oscillator
Authors: Wu Y.
Published: October 2018

The triple cavity oscillator (Tritron) is an improved high power microwave (HPM) oscillator from the dual cavity oscillator (Bitron), in which an intermediate cavity is introduced to enhance the beam modulation depth and improve the conversion efficiency by optimizing the phase between the modulated beam and the field in the intermediate cavity. There are only three cavities in the device, which makes it fit for developing compact HPM source. In this paper, an S-band Tritron is proposed and investigated experimentally. By means of adjusting the axial position of the support posts, the self-oscillation phenomenon observed in the experiment is efficiently suppressed without affecting the characteristics of the working mode. An output power of 1.8GW with the pulse width of 46ns and the frequency of 2.46GHz is obtained in the experiment under the condition of the 0.7T guiding magnetic field, and the axial length of the interaction region is only 11cm.
Measurement of elastoresistivity at finite frequency by amplitude demodulation
Authors: Hristov Alexander T. , Palmstrom Johanna C. , Straquadine Joshua A. W. , Merz Tyler A. , Hwang Harold Y. , Fisher Ian R.
Published: October 2018

Elastoresistivity, the relation between resistivity and strain, can elucidate the subtle properties of the electronic structure of a material and is an increasingly important tool for the study of strongly correlated materials. To date, elastoresistivity measurements have predominantly been performed with quasi-static (DC) strain. In this work, we demonstrate a method using AC strain in elastoresistivity measurements. A sample experiencing AC strain has a time-dependent resistivity, which modulates the voltage produced by an AC current; this effect produces time-dependent variations in resistivity that are directly proportional to the elastoresistivity, and which can be measured more quickly, with less strain on the sample, and with less stringent requirements for temperature stability than the previous DC technique. Example measurements between 10 Hz and 3 kHz are performed on a material with a large, well-characterized and temperature dependent elastoresistivity: the representative iron-based superconductor Ba(Fe0.975Co0.025)2As2. These measurements yield a frequency independent elastoresistivity and reproduce results from previous DC elastoresistivity methods to within experimental accuracy. We emphasize that the dynamic (AC) elastoresistivity is a distinct material-specific property that has not previously been considered.
Microwave frequency comb Doppler reflectometer applying fast digital data acquisition system in LHD
Authors: Tokuzawa T. , Tsuchiya H. , Tsujimura T. , Emoto M. , Nakanishi H. , Inagaki S. , Ida K. , Yamada H. , Ejiri A. , Watanabe K. Y. , Oguri K. , Akiyama T. , Tanaka K. , Yamada I. ,   LHD Experiment Group
Published: October 2018

We succeeded in increasing the radial observation points of the microwave frequency comb Doppler reflectometer system from 8 to 20 (or especially up to 45) using the high sampling rate of 40 GS/s digital signal processing. For a new acquisition system, the estimation scheme of the Doppler shifted frequency is constructed and compared with the conventional technique. Also, the fine radial profile of perpendicular velocity is obtained, and it is found that the perpendicular velocity profile is consistent with the E × B drift velocity one.
Developing a high-flux, high-energy continuum backlighter for extended x-ray absorption fine structure measurements at the National Ignition Facility
Authors: Krygier A. , Coppari F. , Kemp G. E. , Thorn D. B. , Craxton R. S. , Eggert J. H. , Garcia E. M. , McNaney J. M. , Park H.-S. , Ping Y. , Remington B. A. , Schneider M. B.
Published: October 2018

Extended X-ray absorption fine structure (EXAFS) spectroscopy is a powerful tool for in situ characterization of matter in the high energy density regime. An EXAFS platform is currently being developed on the National Ignition Facility. Development of a suitable X-ray backlighter involves minimizing the temporal duration and source size while maximizing spectral smoothness and brightness. One approach involves imploding a spherical shell, which generates a high-flux X-ray flash at stagnation. We present results from a series of experiments comparing the X-ray source properties produced by imploded empty and Ar-filled capsules.
Combination Doppler backscattering/cross-polarization scattering diagnostic for the C-2W field-reversed configuration
Authors: Schmitz L. , Deng B. , Thompson M. , Gota H. , Lau C. , Fulton D. P. , Lin Z. , Tajima T. , Binderbauer M. ,   TAE Team
Published: October 2018

A versatile combination Doppler backscattering and Cross-Polarization Scattering (CPS) diagnostic for the C-2W beam-driven field-reversed configuration is described. This system is capable of measuring density fluctuations and perpendicular magnetic field fluctuations across a wide wavenumber range (2.5 ≤ kθρs ≤ 50), with typical resolution Δkθ/kθ ≤ 0.4-0.8. Four tunable frequencies (26 GHz ≤ f ≤ 60 GHz corresponding to plasma cut-off densities 0.8 × 1019 ≤ ne ≤ 4.4 × 1019 m−3) are launched via quasi-optical beam combiners/polarizers and an adjustable parabolic focusing mirror selecting the beam incidence angle. GENRAY ray tracing shows that the incident O-mode and backscattered CPS X-mode beam trajectories for C-2W plasma parameters nearly overlap, allowing simultaneous detection of ñ and B̃r or B̃θ from essentially the same scattering volume.
Anomalous pressure effect on the magnetic properties of Ni-Mn based shape memory alloys
Authors: Pramanick S. , Dutta P. , Chatterjee S. , Majumdar S. , Chatterjee S.
Published: October 2018

The magnetic behavior of three Ni-Mn-(Sn,In) based shape memory alloys are investigated under hydrostatic pressure. Among them, Ni51.2Mn32.8In16 (NM-In16) and Ni51Mn35Sn14 (NM-Sn14) have their martensitic transition close to room temperature and undergo several magnetic transitions at lower temperatures. They order ferromagnetically at TCA, which is just above room temperature. However, the ferromagnetism is destroyed by the martensitic transition at TMS (<TCA). The ferromagnetic order is revoked further at a lower temperature TCM (<TMS) in the martensite phase. The third alloy, namely, Ni50Mn34Sn16 (NM-Sn16), has a relatively stable ferromagnetic state (Curie point TCA=347 K), and it survives below the martensitic transition temperature, TMS. Our magnetic study under hydrostatic pressure indicates that TMS and TCM (only for the first two alloys) increase systematically with pressure. However, the saturation magnetization at base temperature is found to be an increasing function of pressure for NM-Sn14 only, and a decreasing trend is observed for the other two alloys. Most interestingly, NM-Sn14 shows a large enhancement in magnetocaloric effect (MCE) with pressure, whereas the other two compositions show a drop in MCE with pressure. A subtle competition between the change in Ni-Mn hybridization strength and the Mn-Mn magnetic interaction with pressure can be responsible for the observed anomalous behavior.
Micromagnetic simulation of spin torque ferromagnetic resonance in nano-ring-shape confined magnetic tunnel junctions
Authors: Chen Xing , Qin Jianying , Yu Tian , Han Xiu-Feng , Liu Yaowen
Published: October 2018

Spin-torque excited ferromagnetic resonance (ST-FMR) performed in nanoscale devices can be used to characterize material properties and optimize spintronic devices for applications. In this paper, micromagnetic simulation is employed to study the FMR property in a nano-ring shaped magnetic tunnel junction. The simulation predictions are confirmed by experiments, revealing that two resonance states (mode-1 and mode-2) with different resonance frequencies are excited by a microwave frequency current or magnetic field. The relatively weak response signal of FMR at the negative field can be attributed to the intrinsic asymmetric structure of magnetic tunnel junctions, which leads to a bias-dependent asymmetric spin transfer torque. Besides, high-order harmonics with two and three times the fundamental frequencies of the mode-1 and mode-2 are also observed.
Be3N2 monolayer: A graphene-like two-dimensional material and its derivative nanoribbons
Authors: Chen Changpeng , Huang Bin , Wu Jinping
Published: October 2018

Using first-principles calculations, we computationally designed a new two-dimensional (2D) inorganic material, Be3N2 monolayer with a flat hexagonal structure similar to graphene. Good stability of the Be3N2 monolayer is demonstrated by its moderate cohesive energy, the absence of imaginary modes in its phonon spectrum, and the high melting point predicted by molecular dynamics (MD) simulations. The Be3N2 monolayer is a direct band gap semiconductor with a band gap of 3.831 eV that can be effectively tuned by employing an external strain. The wide band gap and outstanding strain-engineered properties make Be3N2 monolayer a highly versatile and promising 2D material for innovative applications in microelectromechanical and nanoelectronic devices. Additionally, the one-dimensional Be3N2 nanoribbons which divided by Be3N2monolayer, are computed to have quite rich characteristics such as direct band gaps with various values, depending on the direction of the division and the width of nanoribbons.
Ionic transport in nematic liquid crystals and alignment layer effects on electrode polarization
Authors: Kondratenko K. , Boussoualem Y. , Longuemart S. , Daoudi A.
Published: October 2018

The physical properties of a liquid crystal–ionic liquid system were investigated. Low-frequency dielectric spectroscopy for 4-cyano-4′-pentylbiphenyl (5CB) doped with 1-butyl-3-methylimidazolium tetrafluoroborate (bmimBF4) for the nematic and isotropic phase of host substances was performed. We obtained electrical conductivity values in the range from 298.2 K to 313.2 K and the conductivity anisotropy was confirmed. Further study of the relaxation process for bmim+ allowed us to extract the relaxation frequencies and amplitudes from experimental data and confirm the temperature scaling; the thickness of the interfacial layers was estimated for the homogeneous and homeotropic alignments of the prepared composite. An attempt to unfold the ion contribution on the charge transport was made in order to better understand the electrode polarization process. In this work, the influence of the alignment layer and phase state on the interfacial layer formation in liquid crystal media will be explained better.
Accurate quantum molecular dynamics for multidimensional systems by the basis expansion leaping multi-configuration Gaussian (BEL MCG) method
Authors: Murakami Tatsuhiro , Frankcombe Terry J.
Published: October 2018

Quantum phenomena are quite often of critical importance in chemical reactions. Thus the development of quantum molecular dynamics approaches is required to study the role of quantum effects such as tunnelling in chemical processes. The basis expansion leaping multi-configuration Gaussian (BEL MCG) method has been developed to obtain time-propagated wave packets describing reactive molecular systems. Here we examine the applicability of BEL MCG to double well problems in several dimensions. We pay particular attention to what is required to yield highly accurate dynamics with respect to several key features of the BEL MCG propagation. The importance of using basis functions of a width appropriate to the nature of the potential energy surface in the region of configuration space where each basis function is located is highlighted, which has implications for virtually all quantum molecular dynamics methods utilising Gaussian basis functions.
Flashover strength improvement and multipactor suppression in vacuum using surface charge pre-conditioning on insulator
Authors: Sun Guang-Yu , Guo Bao-Hong , Mu Hai-Bao , Song Bai-Peng , Zhou Run-Dong , Zhang Shu , Zhang Guan-Jun
Published: October 2018

Surface charging commonly appears on dielectrics in vacuum in the presence of electron bombardment, seriously aggravating the superficial withstand strength of assorted devices. Nonetheless, a pre-conditioning technique is introduced in this paper capitalizing on surface charges to play an opposite role, enhancing flashover strength and suppressing the multipactor which is frequently found over vacuum insulator. A theoretical study is first performed, incorporated with particle-in-cell simulation to show the critical condition for a single-surface multipactor to initiate. Therewith, it is proven that a negative charge accretion in cathode adjacency can prevent the multipactor from commencing with efficiency. Subsequently, an analytical model is constructed to expatiate multipactor expansion with pre-set surface charges getting involved, illustrating an upper bound of its propagation velocity, influenced by pre-conditioning. Corresponding experiments are also conducted to corroborate previous conclusions, presenting both a deflected electron trajectory and an improved flashover threshold. In the end, a brief discussion is given on a possible method to generate desired surface charge distribution in practical applications.
Effects of electron-phonon coupling on quantum interference in polyenes
Authors: Tsuji Yuta , Yoshizawa Kazunari
Published: October 2018

It has been well accepted that when quantum interference (QI) occurs in a single molecular junction comprised of a π-conjugated molecule, the elastic π-electron transmission is blocked, while the elastic σ-electron transmission remains unchanged. When it comes to inelastic transport, in which passing electrons across the molecule trapped in between two metallic electrodes lose their energy through electron-phonon coupling, it is not necessarily obvious whether vibration affects the QI feature or not. In this paper, on the basis of a Hückel/tight-binding model, we address the inelastic transport through linear and cyclic polyenes which are conditioned to show QI. The zeroth-order Green’s function approximated by the negative inverse of the adjacency matrix of a molecular graph is used in conjunction with the lowest order expansion of the self-consistent Born approximation. Owing to the simplification of the model, it just finds the limited applicability for the π-to-π scattering. Only topological aspects of dephasing are included. In such a theoretical construct, the alternant nature of the π-conjugated molecule is found helpful for classifying the dephasing patterns based on the parity of atomic sites. A rule is proposed, and it says that when both starred or both unstarred atoms are connected with the electrodes, QI always occurs, and atoms which belong to a different partite set from that of the atoms connected with the electrodes contribute to the inelastic π-to-π scattering. If QI occurs when a starred atom and an unstarred atom are connected with the electrodes, the contribution of the inelastic π-to-π scattering to the transport is expected to be unimportant.
Spontaneous nanometric magnetic bubbles with various topologies in spin-reoriented La1−xSrxMnO3
Authors: Peng Licong , Zhang Ying , Hong Deshun , Zhang Bo , Li Jianqi , Cai Jianwang , Wang Shouguo , Sun Jirong , Shen Baogen
Published: October 2018

Topological zero-field nanometric domains and their capability to be manipulated by external fields show potential applications in spintronics. Here, the spontaneous magnetic bubbles (≈100 nm in diameter) are observed at zero field in a ferromagnetic manganite La1−xSrxMnO3 (0.15 < x < 0.2) by using Lorentz transmission electron microscopy. The spin reorientation as a function of temperature drives the magnetic domain transition from traditional 180° in-plane domains to helical stripes and bubbles, resulting in rich magnetic configurations with various topologies. It directly demonstrates that the dynamic motion of Bloch lines in bubbles introduces the topologic transition under the application of magnetic fields.
Effects of bottom topography on the spin-up in a cylinder
Authors: Burmann Fabian , Noir Jerome
Published: October 2018

Motivated by better understanding the long-standing issue of the role of topography on the transport of angular momentum in rapidly rotating fluids, we conducted spin-up experiments in a straight cylinder with a regular pavement of rectangular blocks at the bottom. We perform particle image velocimetry measurements to monitor the decay of the initial differential motion generated by the sudden increase of the container rotation rate. We observe that the re-synchronization time, the so-called spin-up time, is shorter in the presence of topography with a minimum at a particular length scale of the topography pattern. We show evidence of energy transport by inertial waves as well as non-linear mechanisms leading to a scaling of the spin-up time significantly different from the classical E−1/2 in the absence of topography.
Thermal stability improvement of polysiloxane-grafted insulating paper cellulose in micro-water environment
Authors: Wang Xiaobo , Tang Chao , Wang Qian , Lu Yuncai , Liu Xiong
Published: October 2018

In order to improve the thermal stability of insulation paper cellulose in micro-water environment, the molecular simulation was used to compare and analyze the thermal stability of polysiloxane-grafted cellulose with 3% micro-water content in the present study. The static mechanics, glass transition temperature and number of hydrogen bonds are used to characterize the thermal stability of insulating paper cellulose in this paper. First, analysis of the mechanical properties of the model demonstrated that the value of the elastic moduli (E) and bulk moduli (K) of the grafted model were greater than those of the ungrafted model at each temperature. Second, the glass transition temperature of the grafted model was 60 K higher than that of the ungrafted model. Finally, the analysis of the radial distribution function (RDF) and hydrogen bonding showed that polysiloxane-grafted insulation paper cellulose can reduce the number of hydrogen bonds formed between the water molecules and the cellulose chains, which can reduce the damage caused to the cellulose chains by the water molecules. Therefore, the present study shows that the polysiloxane-grafted insulation paper cellulose can improve its thermal stability in micro-water environment.
Conjugated enynones: preparation, properties and applications in organic synthesis
Authors: Golovanov Alexander A. , Odin Ivan S. , Zlotskii Simon S.
Published: October 2018

Published data on the preparation methods, properties and chemical transformations of linear- and cross-conjugated enynones are integrated. The molecular and crystal structures, spectral characteristics and non-linear optical properties of these compounds are considered. Data on the reduction of enynones to alcohols and on electrophilic, nucleophilic and pericyclic reactions involving them are described systematically. Primary attention is paid to the regioselectivity and mechanisms of transformations of conjugated enynones. Examples of their application in the targeted organic synthesis of carbo- and heterocyclic compounds are given.

The bibliography includes 250 references.
Verifying Larché–Cahn elasticity, a milestone of 20th-century thermodynamics
Authors: Shi Shan , Markmann Jürgen , Weissmüller Jörg
Published: October 2018

Significance

By concatenating the fields of continuum mechanics and alloy thermodynamics in a unified framework, the theory of open system elasticity by Francis Larché and John W. Cahn achieved one of the key advances in thermodynamics of the 20th century. The theory’s implications for the coupling between stress and composition are generally well acknowledged, yet selected issues are under debate. It is, therefore, dissatisfactory that the predictions for the open system elastic parameters—as the theory’s central materials descriptors—await experimental verification. Here, we report that the variation of the open system Young’s modulus of palladium hydride with composition is in excellent agreement with the prediction. This confirms a cornerstone of materials’ theory.
Multi-unit association measures
Authors: Dunn Jonathan
Published: October 2018

This paper formulates and evaluates a series of multi-unit measures of directional association, building on the pairwiseΔPmeasure, that are able to quantify association in sequences of varying length and type of representation. Multi-unit measures face an additional segmentation problem: once the implicit length constraint of pairwise measures is abandoned, association measures must also identify the borders of meaningful sequences. This paper takes a vector-based approach to the segmentation problem by using 18 unique measures to describe different aspects of multi-unit association. An examination of these measures across eight languages shows that they are stable across languages and that each provides a unique rank of associated sequences. Taken together, these measures expand corpus-based approaches to association by generalizing across varying lengths and types of representation.
QuagmiR: a cloud-based application for isomiR big data analytics
Authors: Bofill-De Ros Xavier , Chen Kevin , Chen Susanna , Tesic Nikola , Randjelovic Dusan , Skundric Nikola , Nesic Svetozar , Varjacic Vojislav , Williams Elizabeth H , Malhotra Raunaq , Jiang Minjie , Gu Shuo
Published: October 2018

MicroRNAs (miRNAs) function as master regulators of gene expression. Recent studies demonstrate that miRNA isoforms (isomiRs) play a unique role in cancer development. Here, we present QuagmiR, the first cloud-based tool to analyze isomiRs from next generation sequencing data. Using a novel and flexible searching algorithm designed for the detection and annotation of heterogeneous isomiRs, it permits extensive customization of the query process and reference databases to meet the user 's diverse research needs.

Availability and implementation

QuagmiR is written in Python and can be obtained freely from GitHub (https://github.com/Gu-Lab-RBL-NCI/QuagmiR). QuagmiR can be run from the command line on local machines, as well as on high-performance servers. A web-accessible version of the tool has also been made available for use by academic researchers through the National Cancer Institute-funded Seven Bridges Cancer Genomics Cloud (https://cancergenomicscloud.org).

Supplementary information

Supplementary data are available at Bioinformatics online.
VIRULIGN: fast codon-correct alignment and annotation of viral genomes
Authors: Libin Pieter J K , Deforche Koen , Abecasis Ana B , Theys Kristof
Published: October 2018

Virus sequence data are an essential resource for reconstructing spatiotemporal dynamics of viral spread as well as to inform treatment and prevention strategies. However, the potential benefit of these applications critically depends on accurate and correctly annotated alignments of genetically heterogeneous data. VIRULIGN was built for fast codon-correct alignments of large datasets, with standardized and formalized genome annotation and various alignment export formats.

Availability and implementation

VIRULIGN is freely available at https://github.com/rega-cev/virulign as an open source software project.

Supplementary information

Supplementary data is available at Bioinformatics online.
DIGREM: an integrated web-based platform for detecting effective multi-drug combinations
Authors: Zhang Minzhe , Lee Sangin , Yao Bo , Xiao Guanghua , Xu Lin , Xie Yang
Published: October 2018

Motivation

Synergistic drug combinations are a promising approach to achieve a desirable therapeutic effect in complex diseases through the multi-target mechanism. However, in vivo screening of all possible multi-drug combinations remains cost-prohibitive. An effective and robust computational model to predict drug synergy in silico will greatly facilitate this process.

Results

We developed DIGREM (Drug-Induced Genomic Response models for identification of Effective Multi-drug combinations), an online tool kit that can effectively predict drug synergy. DIGREM integrates DIGRE, IUPUI_CCBB, gene set-based and correlation-based models for users to predict synergistic drug combinations with dose–response information and drug-treated gene expression profiles.

Availability and implementation

http://lce.biohpc.swmed.edu/drugcombination

Supplementary information

Supplementary data are available at Bioinformatics online.
CoMM: a collaborative mixed model to dissecting genetic contributions to complex traits by leveraging regulatory information
Authors: Yang Can , Wan Xiang , Lin Xinyi , Chen Mengjie , Zhou Xiang , Liu Jin
Published: October 2018

Motivation

Genome-wide association studies (GWASs) have been successful in identifying many genetic variants associated with complex traits. However, the mechanistic links between these variants and complex traits remain elusive. A scientific hypothesis is that genetic variants influence complex traits at the organismal level via affecting cellular traits, such as regulating gene expression and altering protein abundance. Although earlier works have already presented some scientific insights about this hypothesis and their findings are very promising, statistical methods that effectively harness multilayered data (e.g. genetic variants, cellular traits and organismal traits) on a large scale for functional and mechanistic exploration are highly demanding.

Results

In this study, we propose a collaborative mixed model (CoMM) to investigate the mechanistic role of associated variants in complex traits. The key idea is built upon the emerging scientific evidence that genetic effects at the cellular level are much stronger than those at the organismal level. Briefly, CoMM combines two models: the first model relating gene expression with genotype and the second model relating phenotype with predicted gene expression using the first model. The two models are fitted jointly in CoMM, such that the uncertainty in predicting gene expression has been fully accounted. To demonstrate the advantages of CoMM over existing methods, we conducted extensive simulation studies, and also applied CoMM to analyze 25 traits in NFBC1966 and Genetic Epidemiology Research on Aging (GERA) studies by integrating transcriptome information from the Genetic European in Health and Disease (GEUVADIS) Project. The results indicate that by leveraging regulatory information, CoMM can effectively improve the power of prioritizing risk variants. Regarding the computational efficiency, CoMM can complete the analysis of NFBC1966 dataset and GERA datasets in 2 and 18 min, respectively.

Availability and implementation

The developed R package is available at https://github.com/gordonliu810822/CoMM.

Supplementary information

Supplementary data are available at Bioinformatics online.
Therapeutic Impact of Initial Treatment for Chlamydia trachomatis Among Patients With Pelvic Inflammatory Disease: A Retrospective Cohort Study Using a National Inpatient Database in Japan
Authors: Shigemi Daisuke , Matsui Hiroki , Fushimi Kiyohide , Yasunaga Hideo
Published: October 2018

Background

Pelvic inflammatory disease (PID) is common among women of reproductive age and can be complicated by tuboovarian abscess (TOA), which is a serious and potentially life-threatening disease. However, recent mortality rates from PID on hospital admission and the short-term therapeutic usefulness of initial treatment for Chlamydia trachomatis remain unknown.

Methods

Using the Diagnosis Procedure Combination database, we identified patients who were diagnosed with PID on admission from July 2010 to March 2016 in Japan. We excluded patients who were pregnant, had cancer, or had missing data. Propensity score–adjusted analyses were performed to compare short-term outcomes between patients administered initial treatment for C. trachomatis and those without this treatment. The primary outcome was surgical intervention (laparotomy, laparoscopic surgery, and/or drainage procedure) during hospitalization.

Results

In total, 27841 eligible patients were identified. Of these patients, 2463 (8.8%) had TOA on admission. Mortality during hospitalization was 0.56% and 0.28% in the groups without and with TOA, respectively. Propensity score matching created 6149 pairs. A significant difference was observed in the primary outcome between those receiving initial treatment for C. trachomatis and the control group after propensity score matching (11.5% vs 13.4%; risk difference, −1.9%; 95% confidence interval, −3.1 to −0.7). The group that received initial treatment for C. trachomatis also had a significantly lower mortality rate.

Conclusions

In this retrospective nationwide study, initial treatment for C. trachomatis among hospitalized patients diagnosed with PID had clinical benefits in terms of improved short-term outcomes.
Reconstructing the phylogeny of new world monkeys (platyrrhini): evidence from multiple non-coding loci
Authors: Wang Xiaoping , Lim Burton K , Ting Nelson , Hu Jingyang , Liang Yunpeng , Roos Christian , Yu Li
Published: October 2018

Among mammalian phylogenies, those characterized by rapid radiations are particularly problematic. The New World monkeys (NWMs, Platyrrhini) comprise 3 families and 7 subfamilies, which radiated within a relatively short time period. Accordingly, their phylogenetic relationships are still largely disputed. In the present study, 56 nuclear non-coding loci, including 33 introns (INs) and 23 intergenic regions (IGs), from 20 NWM individuals representing 18 species were used to investigate phylogenetic relationships among families and subfamilies. Of the 56 loci, 43 have not been used in previous NWM phylogenetics. We applied concatenation and coalescence tree-inference methods, and a recently proposed question-specific approach to address NWM phylogeny. Our results indicate incongruence between concatenation and coalescence methods for the IN and IG datasets. However, a consensus was reached with a single tree topology from all analyses of combined INs and IGs as well as all analyses of question-specific loci using both concatenation and coalescence methods, albeit with varying degrees of statistical support. In detail, our results indicated the sister-group relationships between the families Atelidae and Pitheciidae, and between the subfamilies Aotinae and Callithrichinae among Cebidae. Our study provides insights into the disputed phylogenetic relationships among NWM families and subfamilies from the perspective of multiple non-coding loci and various tree-inference approaches. However, the present phylogenetic framework needs further evaluation by adding more independent sequence data and a deeper taxonomic sampling. Overall, our work has important implications for phylogenetic studies dealing with rapid radiations.