Miracle-dz/UniFAR-FTUs huggingface dataset:
Implicit solvent models and free energies of solvation in the context of protein folding

Given the wide and fundamental roles proteins play in cells, as well as their potential medical and industrial applications, a detailed understanding of the relationships between sequence, structure, dynamics, and function is of critical importance. Molecular models are required to solve this problem, as well as models of the associated conformational spaces. One of the most challenging aspects of modeling these vast ensembles is the computer power required to carry out the requisite simulations. Reduced solvent models, and particularly a class referred to as implicit solvent models, have been developed extensively; however, they make many assumptions and approximations that are likely to affect accuracy. Here, several implicit solvent models commonly used for protein modeling are evaluated by comparing the expected changes in free energies of solvation upon folding ∆∆Gsolv derived from micro–ms simulations of fast folding proteins to those given by the implicit solvent models. In the majority of cases, there is a significant and substantial difference between the ∆∆Gsolv values calculated from the two approaches, with the implicit solvent models excessively favouring the folded state over the unfolded state. This could only be remedied by selecting values for the model parameters – the internal dielectric constant for the polar term and the surface tension coefficient for the apolar term – that were system specific or physically unrealistic.
Analysis of the Effects of Security Breaches on Firm Value

The purpose of this study is to examine, on intradaily market microstructure basis, fifteen recent occurrences of corporate security breaches to extend our understanding of market efficiency. We document minor average price responses to announcements of a security breach in the firms? target of an attack, contrary to many other corporate announcement studies, which document immediate price reaction to an announcement. Surprisingly, we find that the matching firms in our study have a stronger market microstructure response to the announcement of the attack instead. This study suggests to high-frequency investors, such as hedge funds, that they should focus their attention and scarce resources on developing trading strategies on other corporate events and announcements rather than on the announcement of security breaches.
Crystal structure of the novel chiral clathrate, Ba6In4Ge21

Source of material: The compound was synthesized from the elements under Ar in a sealed Nb capsule (ratio 4:6:21; heating up to 1320 K; cooling down (1 d)). The silvery grey, brittle compound is a semiconductor, and stable against air, moisture and dilute acids and bases. The chemical analysis with selected crystals gave Ba6.2ln4. 3Ge20.7(AES-ICP) (see ref. 1). Ваб1п4Се21 forms a novel chiral structure (cPlTA, see refs. 1, 2) which was also found with other compounds in the last years (see refs. 3, 4). The refinement of the occupancies gave the composition Ваб1плСе25-л with η = 4.06 ± 0.13 . The structure is characterized by a network of condensed pentagondodecahedra (pdod). Each pdod shares faces (shaded in figure b) with three others and is connected to a fourth via an additional skelton bond (figure c). The essential pdod (figure a) consists of 4 threefold (black) and 16 fourfold bonded atoms, leading to 108 bonding electrons per formular unit: [In4Ge2i] Each pdod contains the complete information about the chirality (chains E3-E1-E1, see figure b). Fragments of the network are (4,4,4)-barrelans (figure d) as well as (4,4,4)-propeUans (one wing see figure c) formed by condensed pdods. Hie general pattern of the cP124 structure is described by i(MM'2M"3[(3b)Y8(4b)Xi7]), M = Баз, M' = Bal, Μ" = Βώ, with 8 Ge atoms at the threefold bonded (3b)Y nodes (as Ge") and with 17 E atoms at the fourfold bonded (4b)X nodes (as In~, Ge®). The structure is a hierachical derivative of β-Μη and AI2CM03 (Bal, ВаЗ, Ва2) and contains elements of clathrates and zeolites. Bal center the pdod, Ba2 and ВаЗ are in the larger and smaller open cavities of the channels. Ibe anisotropic displacements (or split positions) of Ba2 and ВаЗ extend along the channels, which follow the path of the i i i ~ У graph. The bond lengths in the Eioonet vary between 2.526 A and 2.654 Â.
A theoretical study on methamphetamine: geometry, energies, NMR and NBO

The methamphetamine has been studied theoretically at the MP2 [1]/6-31G[2] level in gas phase. Methamphetamine has been investigated Via NMR, Frequencies Calculation and NBO analysis. The structure of methamphetamine was designed primarily using of Chem. Bio Draw and it geometry has been optimized at the MP2/6-31G computational level. The present work consists the study of the methamphetamine reported in Fig1. Frequencies calculations have been carried out to confirm that the structure obtained correspond to energetic minima. The all calculations have been performed with the Gaussian-03 program [3].
Comparing Security and Privacy Attitudes Among U.S. Users of Different Smartphone and Smart-Speaker Platforms

Many studies of mobile security and privacy are, for simplicity, limited to either only Android users or only iOS users. However, it is not clear whether there are systematic differences in the privacy and security knowledge or preferences of users who select these two platforms. Understanding these differences could provide important context about the generalizability of research results. This paper reports on a survey (n=493) with a demographically diverse sample of U.S. Android and iOS users. We compare users of these platforms us-ing validated privacy and security scales (IUIPC-8 and SA-6) as well as previously deployed attitudinal and knowledge questions from the Pew Research Center. As a secondary analysis, we also investigate potential differences among users of different smart-speaker platforms, including Amazon Echo and Google Home. We ﬁnd no signiﬁcant differences in privacy attitudes of different platform users, but we do ﬁnd that Android users have more technology knowledge than iOS users. In addition, we ﬁnd evidence (via comparison with Pew data) that Proliﬁc participants have more technology knowledge than the general U.S. population.
EXAMINING SOURCES OF INTERINDIVIDUAL PHARMACOKINETIC VARIABILITY BY NONLINEAR MIXED EFFECTS MODELING

The application of the nonlinear mixed effects modeling to pharmacokinetics can maximize the goals of drug administration from the time a drug is first administered in human during the initial phases of development to the routine patient care. Nonlinear mixed effects modeling has a pivotal role in population pharmacokinetics, which is especially valuable since it targets the patient group that will eventually receive the drug of interest. It is applicable in sparse data situations, quantifies pharmacokinetic variability at several levels and aims to explain the sources of variability. When applied to direct patient care, the purpose of nonlinear mixed effects modeling is to provide quantitative and semiquantitative guidelines for dosage individualization and optimization. Consequently it is of utmost importance in therapeutic drug monitoring. The aim of this paper is to present the background, the underlying conceptual theory, and the utility of the nonlinear mixed effects modeling approach. A special attention is put on the development of covariate sub-models, which aim to identify and quantify the sources of interindividual variability in pharmacokinetics. Finally, examples of how nonlinear mixed effects modeling can be applied to therapeutic drug monitoring in routine care of patients with epilepsy are presented.
Successful Public Private Partnerships From Principles To Practices

The Emerald Handbook of Public-Private Partnerships in Developing and Emerging EconomiesPublicPrivate Partnerships in RussiaInfrastructure Public-Private PartnershipsBuilding Better PartnershipsPublic Private PartnershipsThe Role of Public-Private Partnerships and the Third Sector in Conserving Heritage Buildings, Sites, and Historic Urban AreasThe Economics of Public-Private PartnershipsRealizing the Potential of Public–Private Partnerships to Advance Asia's Infrastructure DevelopmentPublic Private Partnerships in International ConstructionEmpowering the Public-Private PartnershipPUBLIC–PRIVATE PARTNERSHIPS for INFRASTRUCTURE DEVELOPMENTThe Role of Public-Private Partnerships in Health Systems StrengtheningPublicPrivate Partnership Projects in InfrastructureWorld Bank Group Support to Public-Private PartnershipsPublic/Private Partnerships for Local GovernmentsStrategic Issues in Public-Private PartnershipsMaking Public Private Partnerships WorkRegistries for Evaluating Patient OutcomesPublicPrivate Partnerships in Transitional NationsPublic-private Partnerships Policy and PracticePublicPrivate Partnerships for Health in VietnamThe Routledge Companion to Public-Private PartnershipsPublic Private PartnershipsA Guide to Successful Public-private Partnerships for Child CareHow to Engage with the Private Sector in Public-Private Partnerships in Emerging MarketsPublicprivate PartnershipsThe Cambridge Handbook of Public-Private Partnerships, Intellectual Property Governance, and Sustainable DevelopmentPublic-Private PartnershipsSuccessful Public / Private PartnershipsA Guide to Innovative Public-Private PartnershipsPublic–Private Partnerships for
Article Reprint 2000-R157.indd

Alternating current (AC) microgrids are the next step in the evolution of the electricity distribution systems. They can operate in a grid-tied or island mode. Depending on the services they are designed to offer, their grid-tied or island modes could have several sub-operational states and or topological configurations. Short-circuit current levels and protection requirements between different microgrid modes and configurations can vary significantly. Designing a microgrid’s protection system, therefore, requires a thorough understanding of all microgrid operational modes, configurations, transitional states, and how transitions between those modes are managed. As part of the microgrid protection design, speed and reliability of information flow between the microprocessor-based relays and the microgrid controller, including during microgrid failure modes, must be considered. Furthermore, utility protection practices and customer requirements are not always inclusive of the protection schemes that are unique to microgrids. These and other aspects contribute to the overall complexity and challenge of designing effective microgrid protection systems. Following a review of microgrid protection system design challenges, this paper discusses a few real-world experiences, based on the authors’ own engineering, design, and field experience, in using several approaches to address microgrid protection system design, engineering, and implemen-
Temperature Dependent Thermodynamic Model of the System H+-NH4+-Na+-SO42--NO3--Cl--H2O

A thermodynamic model of the system H+−NH4+−Na+−SO42−−NO3−−Cl−−H2O is parametrized and used to represent activity coefficients, equilibrium partial pressures of H2O, HNO3, HCl, H2SO4, and NH3, and saturation with respect to 26 solid phases (NaCl(s), NaCl·2H2O(s), Na2SO4(s), Na2SO4·10H2O(s), NaNO3·Na2SO4·H2O(s), Na3H(SO4)2(s), NaHSO4(s), NaHSO4·H2O(s), NaNH4SO4·2H2O(s), NaNO3(s), NH4Cl(s), NH4NO3(s), (NH4)2SO4(s), (NH4)3H(SO4)2(s), NH4HSO4(s), (NH4)2SO4·2NH4NO3(s), (NH4)2SO4·3NH4NO3(s), H2SO4·H2O(s), H2SO4·2H2O(s), H2SO4·3H2O(s), H2SO4·4H2O(s), H2SO4·6.5H2O(s), HNO3·H2O(s), HNO3·2H2O(s), HNO3·3H2O(s), and HCl·3H2O(s)). The enthalpy of formation of the complex salts NaNH4SO4·2H2O(s) and Na2SO4·NaNO3·H2O(s) is calculated. The model is valid for temperatures ≲263.15 up to 330 K and concentrations from infinite dilution to saturation with respect to the solid phases. For H2SO4−H2O solutions the degree of dissociation of the HSO4− ion is represented near the experimental uncertainty over wide temperature and co.
Deep Learning Inspired Hybrid Meta-heuristic Approach for Intelligent Service Composition in Dynamic Cloud Environment

Current generation computing scenarios evidenced proliferation of cloud services with the rapid growth in the cloud service consumers. Demand for the utilization of cloud services is constantly increasing with complex service requests from the cloud service consumers that lead to the service composition. Functionally similar cloud services are being offered by different cloud service providers that made the selection of optimal cloud service as an multi-objective optimization problem. In this research study a deep learning inspired meta-heuristic approach is devised that with stand the continuous demands from different consumers in the context of selecting optimal composition pattern in dynamic cloud environment. The experimental studies indicate that the integration of deep learning mechanism with meta-heuristic optimization algorithm depicts better performance results than the existing meta-heuristic approaches of cloud service composition.
Knowledge and Awareness of the Link between Female Same Sex and Health Problems among Women Who Have Sex with Women in Tanzania

Background: Women who have sex with other women (WSW) have high chances of health-related problems stemming from their unsafe sexual behaviors and practices. Their awareness of risky sexual behaviors and the health-related consequences is limited by the covert nature of WSW relationships. However, we cannot generalize the level of awareness since WSW around the world has been subjected to different policies that either proscribe or accept their practices as their right. In view of the divergence, this study evaluated the level of awareness of the link between female same sex and other health-related problems among WSW in Tanzania. Methods: This is a cross-sectional descriptive and retrospective study, which was conducted in Dar es Salaam between January and February 2021. The participants of the study were WSW, proxy WSW, and women who at one time had female same-sex relationships. The study also used community members aged 18 years and above but only those who met the inclusion criteria. Data were collected through qualitative in-depth interviews (IDIs), focus group discussions (FGDs), interviews (KIIs), and life stories. All the data generated through the study were analyzed thematically. Results: The findings of the study suggest that women have limited knowledge of the health-related risk that come with practicing same-sex. Most study participants did not believe they could contact STIs and other health-related problems through unsafe sexual practices with fellow women partners. Conclusion: Most WSW has limited knowledge of the health consequences of unsafe same sex practices. The research sets precedent for wide scope studies to address transmission risks of STIs among these communities in Tanzania. *Correspondence: Switbert R. Kamazima, Behavioral Sciences Department, School of Public Health and Social Sciences, Muhimbili University of Health and Allied Sciences, P. O. Box 65001 Dar-es-salaam, Tanzania. Received: 21 April 2021; Accepted: 10 May 2021
A Simple Two-Dimensional NLDFT Model of Gas Adsorption in Finite Carbon Pores. Application to Pore Structure Analysis

In this work, we present a carbon slit pore model based on graphene sheet walls of finite dimensions. This is a two-dimensional modification of the widely used one-dimensional pore model that assumes graphite-like infinitely extended pore walls. This more realistic assumption consequently introduces heterogeneity of the adsorption potential, most strongly pronounced near the edges of pore walls. These energetically heterogeneous pores fill with adsorbate more gradually than homogeneous pores. As a result, the calculated adsorption isotherms are smoother and less steep for the finite versus the infinite pore model. We find the agreement between the experiment and the model significantly better for the finite than for the infinite model.
Kolorimetrischer Nachweis mittels S-Layer modifizierter Goldnanopartikel

Vorgestellt wird eine einfache und schnelle kolorimetrische und UV/VIS spektroskopische Methode fur den Nachweis metallischer Ionen bzw. Ionenkomplexe in wassriger Losung. Dieses Verfahren basiert auf der Aggregation S-Layer funktionalisierter Goldnanopartikel in Gegenwart einer zu detektierenden Zielspezies. Dabei kommt es aufgrund der Kopplung der Plasmonen zu spektralen Verschiebungen im sichtbaren Bereich des optischen Spektrums. Diese Anderungen konnen mit dem blosen Auge durch den Farbumschlag der Losung von rot nach blau verfolgt werden. Am Beispiel von Arsen(V) und der Funktionalisierung spharischer Goldnanopartikel mit Oligomerstrukturen des Lysinibacillus sphaericus JG-A12 soll das Potential dieses Nachweissystems aufgezeigt werden. In Kombination mit photometrischen Untersuchungen und einer nachfolgenden Signalauswertung lassen sich auf diese Weise Konzentrationswerte fur Arsen(V) unterhalb der von der Europaischen Union geforderten Grenzwerte fur Arsen im Trinkwasser (~10 ppb) nachweisen.
An integer programming formulation for scheduling of the Icelandic football league

In this thesis, the process of generating a sport schedule for a round robin competition is automated. By automating the process, the scheduling time should decrease, and the schedule could potentially give a better solution by satisfying more requests from stakeholders. The main goal for this project is to create a mathematical model by using integer programming and a two-phase approach. The presented model is used to make a schedule for the men’s highest division in the Icelandic football league in collaboration with the Icelandic Football Association (KSÍ). The current scheduling process is rather manual. KSÍ rely on a fixed table alignment from the regulations. The competition committee gathers team preferences and puts together a list of the main constraints. Next, they manually assign each team a number that best fulfills their wishes. The current process is time consuming and complex, this process can be greatly improved. When generating the model, firstly a pattern set with equally distributed breaks is generated and used as an input for the two-phase mathematical model. A break is when a team plays two or more consecutive games either at their home venue or at an away venue. In Phase I of the mathematical model a round robin schedule is generated while taking several hard constraints into account. A second model is generated to try and minimize the breaks in the pattern set. It is done using a large set containing all possible patterns. In Phase II of the mathematical model the teams are assigned to patterns using both hard and soft constraints and depending on team preferences. The schedule for the 2019 season had already been generated when this project was started. Therefore, preliminary results are presented by using real preferences and constraints sent in by the competition manager at KSÍ. These results are compared to the schedule which KSÍ generated. The integer programming model is able to return a good solution while taking both fairness and break minimization into account, as well as satisfying most of the requests by using a two-phase model approach. After comparing the schedule from KSÍ to the preliminary results in this project it is apparent that the model could be of great help to the competition manager at KSÍ as well as a time saver.
Nitrogen-Doped Porous Carbon Spheres Derived from Polyacrylamide

Spherical nitrogen-doped porous carbons have been prepared through a template carbonization method, in which polyacrylamide (PAM) serves as carbon and nitrogen sources, and calcium acetate as hard template. It reveals that the mass ratio of polyacrylamide and calcium acetate and the carbonization temperature have crucial impacts upon the pore structures and the correlative capacitive performance. The PAM-Ca-650-1:3 sample displays the best capacitance performance. It is amorphous with low-graphitization degree, possessing a total BET surface area of 648 m2 g–1 and total pore volume of 0.59 cm3 g–1. At a current density of 0.5 A g–1, the resultant specific capacitance is 194.7 F g–1. It exhibits high capacitance retention of 97.8% after charging–discharging 5000 times. The polyacrylamide used is cheap and commercially available, making it promising for large-scale production of porous carbons containing nitrogen as an excellent electrode material for supercapacitor.
Substrate Symmetry Driven Endotaxial Silver Nanostructures by Chemical Vapor Deposition

We report a novel method of growth for endotaxial silver nanostructures on Si(100), Si(110), and Si(111) substrates using a chemical vapor deposition (CVD) method. Our procedure involves a low-temperature thermal etching of native oxide on silicon substrate using GeOx layer as an etchant to grow substrate symmetry driven endotaxial nanostructures in the atmospheric pressure CVD system. A control over the shapes and sizes of the Ag nanostructures has been obtained by using parameters such as substrate orientation and time of deposition during the growth. High-resolution electron microscopy has been used to elucidate the growth mechanism of these structures.
KEANEKARAGAMAN JENIS VEGETASI TEGAKAN HUTAN PADA KAWASAN HUTAN KOTA BUKIT SENJA KECAMATAN SINGKAWANG TENGAH KOTA SINGKAWANG

The research was conducted in the Bukit Senja City Forest Area, Middle Singkawang District, Singkawang City. The purpose of the research was to find out diversity of forest vegetation in the city forest and vegetation which dominate the forest. The research was carried out for ± 4 weeks in the field and continued to analysis data. Method used in the research is direct observation through the analysis of vegetation in the field by using a line of paved paths made in a direction perpendicular to the contour with 4 lines each path = 500m with lane 1 as many as 25 plots, lane 2 as many as 25 plots, lane 3 as many 19 plots and lanes 4 of 25 plots. Based on analysis on data there were dominant trees which filled the forest based on INP seed, namely Durian 78.828%, Karet 53.480% and Jelatung 22.81%. According to the type of tillers namely Karet 34.58%, Durian 26.02%, and Simpur 23.97%. From the quantitative analysis it showed that be seen that in the index value dominant (C) of a species is <1, which means the kind of go contained in the research is varies not only is controlled by one kind of. Diversity Type (H ') is in the group <1 which means it has a moderate Diversity Index (1 0.6, which means that the type of abundant is high.Keywords: Bukit Senja Singkawang middle, City Forest, Vegetation Species Diversity
A Global Survey ofTrans-Resveratrol Concentrations in Commercial Wines

Using a solid-phase extraction followed by direct-injection gas chromatography-mass spectrometry, the concentration of trans -resveratrol was measured in a representative selection of wines from most of the prominent wine-producing countries and regions of the world. With the exception of Swiss and German wines, virtually all of the white wines tested had trans -resveratrol concentrations trans -resveratrol concentrations. The higher concentrations reported in this study compared with three earlier reports could be due to the quantitative recovery inherent in the solid-phase extraction used in the present assay, and/ or losses occurring during organic phase extraction in the latter.