Miracle-dz/UniFAR-FTUs huggingface dataset:
Quantum Biochemistry Description of the Human Dopamine D3 Receptor in Complex with the Selective Antagonist Eticlopride

In the quest to improve the treatment of Parkinson´s disease and Schizophrenia, one of the proposed strategies has been the development of subtype selective ligands targeting D2 and D3 dopamine receptors. An essential advance for this type of strategy was the recent crystallographic elucidation of the human dopamine D3 receptor structure in complex with the antagonist eticlopride, revealing important features of the ligand-binding pocket. Taking this data into account, we have performed a quantum biochemistry investigation of the eticlopride binding to D3 in order to understand the implications and the individual contribution of amino acid residues at the binding pocket. The contribution of the residues were evaluated using the molecular fractionation with conjugate caps approach and binding energies calculated within the framework of the density functional theory using both the local density and generalized gradient approximations. The simulations show that the total interaction energy of eticlopride bound to D3 stabilizes only for a pocket radius of at least 8.0A. The strongest estimated drug-residue interaction energy was observed for Asp110 followed, among others, by Phe345, Phe346, Ile183, Val107, Tyr373, Val189, Trp342, Cys114 and Val82 hydrogen and van der Waals bonds, the later being a repelling residue which was not considered to be important in the original crystallographic data analysis. Our results highlight the key amino acid residues involved in the binding of antipsychotics to D3R and collaborate to a potential further analysis with regard to the binding of different antagonists in members of the dopamine receptor family.
Understanding User Resistance and Acceptance during the Implementation of an Order Management System: A Case Study Using the Equity Implementation Model1

Abstract Successful implementation of new technologies and systems is vital for sustaining and enhancing the productivity and the competitive position of an organization. However, many implementation efforts fail due to resistance or non-acceptance of new systems by users. This paper presents the details of the implementation of an order management system in a custom furnishing business. Details of changes brought about by the new system in the work environment of users and the resulting user acceptance and resistance behaviors are examined in the light of the user evaluation process proposed by the equity implementation model (EIM). The paper concludes that the findings of the case study support EIM, which provides an understanding of both resistance and acceptance behaviors. EIM also provides an understanding of users’ initial reactions to the implementation as well as their post implementation responses. Such insights can be helpful in developing better strategies for implementing systems and dealing with user resistance.
Quantum Version of Wielandt’s Inequality Revisited

Consider a linear space <inline-formula> <tex-math notation="LaTeX">$L$ </tex-math></inline-formula> of complex <inline-formula> <tex-math notation="LaTeX">$D$ </tex-math></inline-formula>-dimensional linear operators and assume that some power <inline-formula> <tex-math notation="LaTeX">$L^{k}$ </tex-math></inline-formula> of <inline-formula> <tex-math notation="LaTeX">$L$ </tex-math></inline-formula> is the whole set <inline-formula> <tex-math notation="LaTeX">$\mathop {\mathrm {End}}\nolimits (\mathbb {C}^{D})$ </tex-math></inline-formula>. Perez-Garcia, Verstraete, Wolf, and Cirac conjectured that the sequence <inline-formula> <tex-math notation="LaTeX">$L^{1},L^{2},\ldots $ </tex-math></inline-formula> stablilizes after <inline-formula> <tex-math notation="LaTeX">$O(D^{2})$ </tex-math></inline-formula> terms; we prove that this happens after <inline-formula> <tex-math notation="LaTeX">$O(D^{2}\log D)$ </tex-math></inline-formula> terms, improving the previously known bound of <inline-formula> <tex-math notation="LaTeX">$O(D^{4})$ </tex-math></inline-formula>.
The Impact of Public and Private Research on Premature Cancer Mortality and Hospitalization in the United States, 1999-2013

This article provides evidence about the impact that public and private research had on premature mortality and hospitalization due to cancer in the United States during the period 1999-2013. We estimate difference-in-differences models based on longitudinal, cancer-site-level data to determine whether the cancer sites about which more research-supported articles were published had larger subsequent reductions in premature mortality and hospitalization during the period 1999 to 2013, controlling for the change in the number of people diagnosed. Premature (before age 75 years) mortality is inversely related to the number of research-supported articles that had been published 9 to 15 years earlier, controlling for incidence and non-research publications. The number of hospital discharges attributed to cancer is also significantly inversely related to the number of research-supported articles previously published. Public and private research reduced the number of years of potential life lost before age 75 years due to cancer in 2013 by 566,000. JEL Classifications: I1, I18
Analysis of Asymmetrical Gaits

Asymmetrical gaits (that is, gallops and bounds) have the footfalls of a pair of feet unevenly spaced in time. Such gaits were studied from slow motion film for 79 genera. All information about the timing of events at the ground can be expressed by five variables. Foot contact intervals range from 16 to 70 percent of the cycle. Fore and hind contacts are nearly equal for most ungulates and carnivores; fore contacts are the shorter for most rodents and rabbits. Fore contacts are proportionately shorter at higher speeds. The size of the fore lead is less than the hind for some apes; fore and hind leads are about equal for many carnivores and ungulates; fore leads are the longer for most mammals-particularly for smaller, more agile genera when moving fast. Actions of the forefeet as a pair are related to those of the hind feet by “midtime lag. ” When this variable is plotted against the percentage duration of ground contact by one or both hind feet, a basic gait graph is derived on which are distinguished gaits with no suspensions, with a gathered suspension, an extended suspension, and both suspensions. The distribution of plots on the graph also correlates roughly with body size, maneuverability, and lead sequence (that is, transverse, rotary, half bound, or bound). A terminology of asymmetrical gaits is presented. The distribution on the graph of 104 identified footfall formulas is shown, and formulas characteristic of 55 genera are depicted. Asymmetrical gaits probably evolved, in amphibians and several times in reptiles, to benefit escape. Gaits with short leads or none, and an extended suspension are considered primitive. All lead sequences evolved early.
Estimates of soil organic carbon stocks in central Canada using three different approaches

This study compared three estimates of carbon (C) contained both in the surface layer (0-30 cm) and the to- tal soil pools at polygon and regional scales and the spatial distribution in the three prairie provinces of western Can - ada (Alberta, Saskatchewan, and Manitoba). The soil C estimates were based on data from (i) analysis of pedon data from both the Boreal Forest Transect Case Study (BFTCS) area and from a national-scale soil profile database; (ii) the Canadian Soil Organic Carbon Database (CSOCD), which uses expert estimation based on soil characteristics; and (iii) model simulations with the Carbon Budget Model of the Canadian Forest Sector (CBM-CFS2). At the polygon scale, good agreement was found between the CSOCD and pedon (the first method) total soil carbon values. Slightly higher total soil carbon values obtained from BFTCS averaged pedon data (the first method), as indicated by the slope of the regression line, may be related to micro- and meso-scale geomorphic and microclimate influences that are not accounted for in the CSOCD. Regional estimates of organic C from these three approaches for upland forest soils ranged from 1.4 to 7.7 kg C·m -2 for the surface layer and 6.2 to 27.4 kg C·m -2 for the total soil. In general, the CBM- CFS2 simulated higher soil C content compared with the field observed and CSOCD soil C estimates, but showed sim- ilar patterns in the total soil C content for the different regions. The higher soil C content simulated with CBM-CFS2 arises in part because the modelled results include forest floor detritus pool components (such as coarse woody debris, which account for 4-12% of the total soil pool in the region) that are not included in the other estimates. The compar- ison between the simulated values (the third method) and the values obtained from the two empirical approaches (the first two methods) provided an independent test of CBM-CFS2 soil simulations for upland forests soils. The CSOCD yielded significantly higher C content for peatland soils than for upland soils, ranging from 14.6 to 28 kg C·m -2 for the surface layer and 60 to 181 kg C·m -2 for the total peat soil depth. All three approaches indicated higher soil car- bon content in the boreal zone than in other regions (subarctic, grassland).
A simple method for cross-dating increment cores from living trees

For many types of forest studies, it is essential to identify the exact years of formation of annual rings in increment cores taken from living trees. To accomplish this, dendrochronologists employ cross dating, which involves both ring counting and ring-width pattern matching, to ensure against counting error, or errors, caused by missing or false rings. To date, published accounts of the cross-dating process generally describe a graphical method for achieving cross dating, known as skeleton plotting. However, when working with cores from living trees, skeleton plotting is seldom necessary. Such cores can commonly be cross-dated more quickly and easily by listing the narrow rings that are present in each core in a laboratory notebook and then comparing core notes for shared narrow rings. The latter approach permits faster recognition of ring-width patterns because calendar-year, rather than relative-year, dates are assigned to rings in cores. It also allows cross-dating records to be stored in a more con.
Introductory Chapter: Molecular Docking and Molecular Dynamics Techniques to Achieve Rational Drug Design

Molecular docking and molecular mechanics simulations are important approaches to achieve a rational drug design or a chemical process modeling. It goes to deep molecular insights as structures and mechanisms helping researchers to characterize various conformations and molecular interactions in terms of energy and binding affinities, giving the possibility to search among dozens, hundreds of real or imaginary compounds, the most suitable for a precise, well-defined purpose. The biochemical purpose derives from the chosen macromolecular target, protein, or enzyme. Starting from a known substance with a known mechanism of action and biological activity, we can imagine other related compounds as drug candidates with better efficacy and fewer side effects. These in silico methods help us to identify and select among large compound libraries the most suitable therapeutic agent before even starting its chemical synthesis. That can be called virtual chemistry before reaction tube. It is very convenient, reducing the consumption of chemical reagents, preclinical, clinical trials, and time. The purpose of this book project is to clearly explain the principles of molecular docking and molecular dynamics, with examples of algorithms and procedures pro-posed by different software programs for small molecule-protein or protein-protein complexes of medical or materials sciences interest. rank by their affinity
Effect of enzyme supplementation and wheat middlings as an alternative to corn on laying hens performance

A 7-wk trial examined the effects of dietary enzyme supplementation (ES), a combination of xylanase, amylase and protease on egg production, egg mass, egg composition, feed conversion ratio (FCR) and nutrient retention in Hy-Line W-36 strain fed diets containing wheat middlings (WM) combined with Avizyme 1500 enzyme (xylanase, protease and amylase) at different dietary metabolizable energy (ME) levels. Seven diets were assigned to five replicate pens with 4 hens per pen from 44 to 51 week of age. The collected data indicated no significant difference in feed consumption, egg production, egg mass and body weight occurred among hens fed the dietary treatments. Egg weight responded significantly to ES (P<0.01), especially when hens were fed the low energy diet with ES. Egg components were not affected by diet or by ES. Apparent ME was affected significantly by diet (3071 for control vs 2920 kcal/kg for WM diets). Type of diet had the most significant effect on performance while ES to WM diets at this phase of production had little effect on performance or apparent nutrient retention especially when it was supplemented to the low energy diets. Including WM in laying hen diets up to 30% did not affect most measured parameters and could serve as a good alternative to corn depending on the price of corn.
On-orbit evaluation of satellite-ground laser communication experiment using small optical transponder (SOTA) equipment –Optical Antenna

Recently, the sensors ability of remote sensing satellites are offering much better resolution, higher quality, etc. [1] The gathered data size by the satellite has become larger. However, generally, downlink transfer capacity from the satellite to a ground station using RF (Radio Frequency) communication is limited, due to the internal balance of resources (power consumption, size capacity, mass, placement, etc.) in the satellite, and allocation of bandwidth by frequency regulation arrangement.
Substance-related knowledge, attitude, and behaviour among college students

Objective: To examine substance-related attitudes and behaviours among college students across an academic semester. Design: Pre–post quasi-experimental survey design. Setting: A large University in the Midwestern United States. Method: Surveys were completed by 299 undergraduates enrolled in three courses: drugs and behaviour, abnormal psychology, and normal personality theories. Results: Although students that were enrolled in the drug course were not more knowledgeable about drugs than others at baseline, their knowledge increased by semester’s end, while the others’ did not. Perceived prevalence of alcohol use was more accurate and became increasingly accurate among drugs and behaviour students. Class enrolment, gender, and baseline substance use were associated with baseline attitudes and behaviours as well as changes over time. Conclusion: This study offers implications for substance use education opportunities on college campuses.
Effects of human activity on space use and movement patterns of female Elk

It is important to consider how human activity might influence behavior (e.g., space use and movement) in animals because such influences could have consequences for animal distribution or population performance. We documented and compared annual space use and daily movement patterns (i.e., movement distance and tortuosity) of female elk (Cervus elaphus) relative to human activity associated with development of energy resources in Colorado and New Mexico, USA, from 2006 to 2010. We analyzed data on 145 female elk fitted with global positioning system collars. While controlling for elevation, slope, and distance to anthropogenic features and vegetative cover, we found that proximity to the gas field generally was associated with smaller home ranges, more complex movement paths (i.e., greater tortuosity) and longer distance moved over a 3-hr period (during most seasons). Comparing elk inside of the gas field to those outside of the gas field revealed differences in space use and movement patterns at varying levels of human activity. These differences likely reflected behavior by which elk in industrial areas attempted to minimize contact with sources of human activity; whereas, elk using both industrial and nonindustrial areas exhibited behavior that could be considered escape strategies (i.e., familiarity and use of large spatial extents, increased movement distance, and linear movement paths) in response to seemingly unpredictable levels of human activity due to their use of multiple areas. Understanding such behavioral responses informs efforts to minimize effects of human activity on animal populations. © 2011 The Wildlife Society.
A Partition-Based Suffix Tree Construction and Its Applications

A suffix tree (also called suffix trie, PAT tree or, position tree) is a powerful data structure that presents the suffixes of a given string in a way that allows a fast implementation of important string operations. The idea behind suffix trees is to assign to each symbol of a string an index corresponding to its position in the string. The first symbol in the string will have the index 1, the last symbol in the string will have the index n, where n = number of symbols in the string. These indexes instead of actual objects are used for the suffix tree construction. Suffix trees provide efficient access to all substrings of a string. They are used in string processing (such as string search, the longest repeated substring, the longest common substring, the longest palindrome, etc), text processing (such as editing, free-text search, etc), data compression, data clustering in search machines, etc. Suffix trees are important and popular data structures for processing long DNA sequences. Suffix trees are often used for efficient solving a variety computational biology and/or bioinformatics problems (such as searching for patterns in DNA or protein sequences, exact and approximate sequence matching, repeat finding, anchor finding in genome alignment, etc). A suffix tree displays the internal structure of a string in a deeper way. It can be constructed and represented in time and space proportional to the length of a sequence. A suffix tree requires affordable amount of memory. It can be fitted completely in the main memory of the present desktop computers. The linear construction time and space and the short search time are good features of suffix trees. They increase the importance of suffix trees. A suffix tree construction process is space demanding and may be a fatal in the case of a suffix tree to handle a huge number of long DNA sequences. Increasing the number of sequences to be handled, due to random access, causes degrades of the suffix tree construction process performance that uses suffix links. Thus, some approaches completely abandon the use of suffix link and give up the theoretically superior linear construction time for a quadratic time algorithm with better locality of reference.
Optimierung der Produktion von Wintergetreide zur Bioethanolherstellung durch unterschiedlich intensive Anbauverfahren

Improving the production of winter cereals for bioethanol by cultivation with varied intensity The investigations were based on biennial field trials carried out at two locations comprising the factors location/previous crop, winter cereal genotype (rye cv. ‘Farino’,triticale cv. ‘Modus’, wheat cv. ‘Batis’) and production intensity level. One agronomical focus was to replace the mineral N-supply due to its energetic relevance, by either the residues of legumes, or stillage, a processing residue containing organic N. The measurement included the crop yield ha−1, the bioethanol exploitation dt−1 and the bioethanol yield ha−1. The last was closely correlated to the grain yield and thus dominated by intensity level. Highest bioethanol yields with an average peak at 4022 l ha−1, always occurred at the highest intensity level. Bioethanol exploitation however, was mainly determined by the genotype. The cultivars showed significant exploitation and yield differences. An adequate bioethanol exploitation was observed with the wheat cv. Batis in contrast to diminished grain and bioethanol yields. Considering bioethanol exploitation and bioethanol yield, the triticale cv. Modus was the outstanding genotype. Despite high grain yields, the bioethanol yields of the rye cv. Farino stayed mean, because of a genotypic lowered bioethanol exploitation. Comparing the approaches of mineral nitrogen substitution, legume N was successful, whereas stillage fertilizing, according to the examined conditions, resulted in ample decreased grain and bioethanol yields ha−1. Zusammenfassung Die Datenbasis fur die Untersuchung lieferten zweijahrig und zweiortig durchgefuhrte Feldversuche mit den Faktoren Standort/Vorfrucht, Wintergetreidegenotyp (Roggen ‘Farino’, Triticale ‘Modus’, Weizen ‘Batis’) sowie Anbauintensitat. Ein agronomischer Schwerpunkt lag im Ersatz der energetisch aufwendigen N-Mineraldungung durch die N-Reste von Leguminosenvorfruchten sowie durch die bei der Konversion anfallende N-haltige Schlempe. Erfast wurden der Kornertrag ha−1, die Bio-ethanolausbeute dt−1 und der Bioethanolertrag ha−1.Letzterer war mit dem Kornertrag hoch korreliert und daher von der Anbauintensitat abhangig. Die hochsten Bioethanolertrage — im Mittel maximal 4022 l ha−1— wurden stets mit hoher Intensitat realisiert. Die Bioethanol-ausbeute war dagegen vorrangig durch die Genotypendeterminert. Zwischen diesen wiederum traten signifikante Unterschiede im Ertrag und der Bioethanolaus-beute auf. Mit der Weizensorte Batis blieben die Korn-und Bioethanolertrage bei akzeptabler Bioethanolausbeute am geringsten. Uberragend waren die Bioethanolausbeute und der Korn- bzw. Bioethanolertrag der Tri-ticalesorte Modus. Trotz teils hoher Kornertrage bliebendie Bioethanolertrage mit der Roggensorte Farino auf mittlerem Niveau. Der Grund ist die roggentypische Bioethanolminderausbeute. Von den Masnahmen zur Substitution von Mineraldungerstickstoff war der Einbezug von legumem N erfolgreich, wahrend Schlempedungung unter den gepruften Bedingungen hohe Ertragseinbusen zur Folge hatte.
Whole Genome Sequencing of a Candidate Strain for FMDV Vaccine: Genomic Structure and Genetic Variation

The complete genome of foot-and-mouth disease virus (FMDV) vaccine candidate strain O/YM/YN/2000 was sequenced and analyzed. Seven overlapping cDNA fragment which covered the O/YM/YN/2000 genome were amplified by RT-PCR and sequenced. The results showed that the complete genome of the strain O/YM/YN/2000 has 8 133 nucleotides (nt) in length including a 1 053 nt 5′- untranslated region (UTR) (including 18 nt poly C), a 6 969 nt open reading frame (ORF), a 93 nt 3′-UTR and at least 18 nt poly A tail. The homologous comparison and phylogenetic analysis of the nucleotide and deduced amino acid (aa) sequences among O/YM/YN/2000 and other FMDV strains available deposited in GenBank were performed. Phylogenetic analysis based on the complete genome and VP1 revealed that that the strain O/YM/YN/2000 is clustered in the FMDV serotype O cathay topotype. Fragment deletions mutation in O/YM/YN/2000 were revealed, deletions involving 4 nt in the S fragment of 5′-UTR, 43 nt which possibly contributed to the loss of pseudo-knot domain II of 5′-UTR and 10 aa residues in 3A protein. The results in this research might provide some information for screening FMDV vaccine strain