Theoretical study on the nature of Gold-X(IVA) interaction

Structures, stabilities, and interactions of AuX (X = C - Pb) series are theoretically investigated at CCSD(T) and B3LYP levels with extend basis sets. Natural bond orbital analysis shows that the Au-X interaction is resulted by the overlap of sp hybrid on X and 6s5d hybrid on Au atom. Laplacian and total electronic energy density values at BCP shows the “intermediate type” of Au-X (X = Si, Ge, Sn, Pb) interactions and covalent type of Au-C interaction. Moreover, analysis of electron density deformation shows pronounced charge accumulation in the middle of the region between lighter X and Au, suggesting obvious covalent character of interaction. ELF shows increased covalency from X = Pb to X = C. Energy decomposition analysis shows positive steric contribution and negative quantum contributions to the Au-X interactions. Comparing the interaction energy of AuC with other AuX series, the decrease of interaction strength between them is caused by the positive contribution of steric effect and the negative contribution of quantum and electrostatic effects. Steric charge distribution shows interaction type causes effects to distribution of steric charge. And steric energy is correlated positively with the total interaction energy and correlated positively with the steric charge deformation at BCP.

Comprehensive Study Between Different Attendance Administration Systems

Participation method has a troublesome job in the homeroom since it includes appropriate tagging of participation for every person against their own roll call. The time and assets to be consumed for the total interaction is additionally the principle examining thought for participation marking in study halls. A ton of exploration has been done to work on the method utilizing various innovations, for example, RFID labels, standardized tag examining, biometric scanners, face recognition, and so on This paper gives the inside and out investigation of the writing for the diverse verifiably applied frameworks and dissects everyone's weaknesses to consider the high level framework's sending suitability. The examination distinguishes the biometric highlights as a norm for verification. Unique mark, face and iris acknowledgment are far predominant than different methods in presence.

Genetic Algorithm Applied to Planning IEEE 802.11g Networks

The problem of planning local wireless network IEEE 802.11g consists of automatically positioning and setting up wireless access points (APs) in order to provide access to the local network with the desired coverage and the required quality of service (QOS).In addition to the complexity of predicting the Quality of Service (QoS) of a network from the variables of the problem (positions, parameters and frequency of the APs), the planning of WLAN networks faces several difficulties. In particular, the location of APs and the allocation of frequencies. There is no single model to solve the problem of designing wireless local networks. Depending on the situations and the hypotheses studied, different criteria can be considered and expressed in terms of constraints to be observed or in terms of objectives to be optimized. The first distinction is to separate the financial criteria from the network quality criteria. The nature of these two criteria being fundamentally different. Then there are a variety of service quality criteria, but we can still group them into three main categories: coverage criteria, interference criteria and capacity criteria.. In this article, we will use an optimization method based on an algorithm of stochastic optimization, which is also based on the mechanisms of natural selection and of genetic. It is genetic algorithm. Our goal consist of minimizing the total interaction between the APs to perform the good choices when deploying a network 802.11g in a way that gives users signal-to-interference ratios (SIR) greater than the required threshold ß.

The Mechanics of Social Interactions Between Cats and Their Owners

This is a mini review that summarizes what is known from quantitative observational studies of social interactions between domestic cats and humans in both laboratory colonies and the home setting. Only results from data that have been statistically analyzed are included; hypotheses still to be tested will be declared as such. In some cases, the observational data have been combined with independently collected subjective assessments by the owners of the animals' character and owner personality traits to help interpret the data. Further some relevant experimental studies are also included. All social interactions between cats and humans that are discussed below assume that the animals were socialized to people as kittens, the first topic of this review. Such socialized cats show what might be called “friendliness to humans,” which in turn affects human attachment to the cat. The visual and acoustic behavioral elements used to communicate and interact with other cats can be perceived by people and are also employed by the cats when interacting with them. The initiation, and the initiator of social interactions between cats and humans have been shown to influence both the duration of the interaction bout and total interaction time in the relationship. Compliance with the interactional “wishes” of the partner is positively correlated between the cats and the humans over all human-cat dyads examined. Cats do not spontaneously prefer one gender or age cohort of people, but the humans in those cohorts behave differently to the cats causing the latter to react differentially. The dyadic interaction structure has also been shown to differ between women and men and between older and younger adults. Nevertheless, cats—merely their presence but of course their behavior—can affect human moods and human mood differences have been shown to affect the behavior of the cats. Finally, differences have been found between interactions with purebred and non-purebred cats and between younger and older cats.

Interação total entre o campus Assis Chateaubriand - Instituto Federal de Educação do Paraná e a comunidade externa

Para o desenvolvimento educacional e social, as parcerias entre entidades públicas e privadas são essenciais e desejáveis, sempre contemplando a valorização de um bem maior, o ser humano. No âmbito educacional, a troca de experiências e de saberes consolida o tripé - ensino, pesquisa e extensão. Desta forma, a oferta de ações de interação entre a comunidade interna do campus Assis Chateaubriand do Instituto Federal de Educação do Paraná (IFPR) e a comunidade externa está claramente institucionalizada em Programas e Projetos de Extensão do IFPR. O presente projeto objetivou sistematizar formalmente ações de extensão e educacionais comunitárias que causaram impactos positivos em diferentes segmentos da sociedade local. Durante o período de junho a outubro de 2019, foram desenvolvidas ações comunitárias, como por exemplo, oficinas, encontros, eventos e apresentações culturais (teatro). Todas as ações ocorreram de forma satisfatória quanto ao atendimento das expectativas da comunidade participante. Assim, a escola promoveu a construção de valores morais, a formação de cidadãos conscientes e críticos, de pessoas que saibam participar da vida comunitária e que dão valor ao bem-estar pessoal e coletivo, atuando na construção de um mundo melhor. Palavras-chave: Geração de Renda; Interdisciplinaridade; Vulnerabilidade Social Total interaction between Federal Institute of Paraná and external community Abstract: For educational and social development, partnerships between public and private entities are essential and desirable, always in order to contemplate the appreciation of a greater good, the human being. The exchange of experience and knowledge consolidates the tripod - teaching, research, and extension in the educational scope. Thus, the offer of interactions between the internal community of the Assis Chateaubriand campus of the Federal Institute of Paraná Education (IFPR) and the external community is clearly institutionalized in Extension Programs and Projects at IFPR. This project aimed to formalize both relevant extensional and educational actions, distributed in all social segments, that positively impacted society. From June to October 2019, community actions were developed, such as workshops, meetings, events, and cultural presentations (theater performances). All the actions took place in a satisfactory way regarding meeting the expectations of the participating communities. Consequently, the school has promoted the construction of moral values, forming conscious and critical citizens: people who know how to be engaged in community life and who value personal and collective well-being, who work to build a better world. Keywords: Income generation; Interdisciplinarity; Social vulnerability

Synthesis, crystal structure, Hirshfeld surface analysis and energy framework calculations of trans-3,7,9,9-tetramethyl-10-(prop-2-yn-1-yl)-1,2,3,4,4a,9,9a,10-octahydroacridine

The title heterocyclic compound, C20H27N, has been prepared in good yield (72%) via a BiCl3-catalyzed cationic Povarov reaction between N-propargyl-4-methylaniline and (±)-citronellal. The X-ray single-crystal study indicates that the structure consists of molecules connected by C—H...π contacts to produce chains, which pack in a sandwich–herringbone fashion along the b-axis direction. Hirshfeld surface analysis indicates that H...H interactions dominate by contributing 79.1% to the total surface. Energy frameworks and DFT calculations indicate a major contribution of dispersive forces to the total interaction energy.

More on zeros and approximation of the Ising partition function

We consider the problem of computing the partition function $\sum _x e^{f(x)}$ , where $f: \{-1, 1\}^n \longrightarrow {\mathbb R}$ is a quadratic or cubic polynomial on the Boolean cube $\{-1, 1\}^n$ . In the case of a quadratic polynomial f, we show that the partition function can be approximated within relative error $0 < \epsilon < 1$ in quasi-polynomial $n^{O(\ln n - \ln \epsilon )}$ time if the Lipschitz constant of the non-linear part of f with respect to the $\ell ^1$ metric on the Boolean cube does not exceed $1-\delta $ , for any $\delta>0$ , fixed in advance. For a cubic polynomial f, we get the same result under a somewhat stronger condition. We apply the method of polynomial interpolation, for which we prove that $\sum _x e^{\tilde {f}(x)} \ne 0$ for complex-valued polynomials $\tilde {f}$ in a neighborhood of a real-valued f satisfying the above mentioned conditions. The bounds are asymptotically optimal. Results on the zero-free region are interpreted as the absence of a phase transition in the Lee–Yang sense in the corresponding Ising model. The novel feature of the bounds is that they control the total interaction of each vertex but not every single interaction of sets of vertices.

A minimal model of T cell avidity may identify subtherapeutic vaccine schedules

T cells protect the body from cancer by recognising tumour-associated antigens. Recognising these antigens depends on multiple factors, one of which is T cell avidity, i.e., the total interaction strength between a T cell and a cancer cell. While both high- and low-avidity T cells can kill cancer cells, durable anti-cancer immune responses require the selection of high-avidity T cells. Previous experimentation with anti-cancer vaccines, however, has shown that most vaccines elicit low-avidity T cells. Optimising vaccine schedules may remedy this by preferentially selecting high-avidity T cells. Here, we use mathematical modelling to develop a simple, phenomenological model of avidity selection that may identify vaccine schedules that disproportionately favour low-avidity T cells. We calibrate our model to our prior, more complex model, and then validate it against several experimental data sets. We find that the sensitivity of the model’s parameters change with vaccine dosage, which allows us to use a patient’s data and clinical history to screen for suitable vaccine strategies.

Explaining SARS-CoV-2 3CL Mpro binding to peptidyl Michael acceptor and a ketone-based inhibitors using Molecular fractionation with conjugate caps method

The main protease SARS-CoV-2 3CL Mpro (3CL-Mpro) is an attractive target for developing antiviral inhibitors due to its essential role in processing the polyproteins translated from viral coronavirus RNA. In this work, it was obtained non-covalent complexes of this protease with two distinct ligands, a peptidyl Michael acceptor (N3) and a ketone-based compound (V2M). The complexes were modeled from processed crystallographic data (PDB id: 6LU7 and 6XHM respectively) using combined quantum mechanics/molecular mechanics (QM/MM) calculations. The QM region was treated at the PBE-def2-SV(P) level, while the Amber-ff19SB force field was used to describe the MM region. The obtained models were used to perform calculations for describing the protease/ligand binding, based in the framework of the Density Functional Theory (DFT) and within the Molecular Fractionation with Conjugated Caps (MFCC) scheme. Our results have shown values for the total interaction energies of -111.84 and -111.64 kcal mol-1 having as ligands a N3 and V2M, respectively. Most importantly, it was possible to assess the relative individual amino acid energy contribution for the binding of both ligands considering residues around them up to 10 Å of radial distance. Residues Gln189, Met165, Glu166, His164, and Asn142 were identified as main interacting amino acid residues for both complexes, being their negative interaction energy contributions higher than -5.0 kcal mol-1. In the case of 3CL-Mpro/ V2M complex, we should add His41, Ser144, and Cys145 as main contributing residues. Our data also have shown that interactions of type π-amide, π-alkyl and alkyl-alkyl and carbon hydrogen bonds should be also considered in order to explain the binding of 3CL-Mpro with the selected inhibitors. Our results also determined that the carbonyl-L-leucinamide scaffold of both inhibitors is its main determinant of binding with a contribution to the energy of interaction of 54.51 and 50.69 kcal mol-1 for N3 and V2M, respectively.

In Silico Study of Pacific oyster Antiviral Polypeptides as Potential Inhibitory Compounds for SARS-CoV-2 Main Protease

Background: The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a novel pathogen that has triggered a pneumonia outbreak, and despite the measures, the pandemic still continues to occur. Objectives: The molecular docking analysis was used to test whether the human immunodeficiency virus 1 (HIV-1) protease inhibitory peptides. These marine polypeptides were isolated from the hydrolysate of Pacific oyster. Methods: Molecular docking process was performed using Molegro Virtual Docker software. The protein data bank file of the crystal structure of COVID-19 main protease in complex with an inhibitor N3 (ID 6LU7) was obtained from the PubChem data source. After preparing protein and removing water and internal ligand, the major cavity was selected for the next step, the docking procedure. Afterward, the MolDock score, Rerank score, Total interaction energy (between energy), and HBond item were calculated. The Remdesivir was used as a positive control in the docking project. Results: The results of the docking step were evaluated based on several bioinformatics docking scores, including MolDock score, Rerank score, Total interaction energy (between energy), and HBond. The hydrogen bond of remdesivir was -6.03673, and Leu-Leu-Glu-Tyr-Ser-Ileu polypeptide was -6.44185. The Rerank score of remdesivir was -98.9254 and for Leu-Leu-Glu-Tyr-Ser-Ileu polypeptide was -107.821. Of the two screened Pacific oyster polypeptides, the score of Leu-Leu-Glu-Tyr-Ser-Ileu ligand was higher than remdesivir. Conclusions: This study demonstrated that Pacific oyster compounds may have the potency to be evolved as an anti-COVID-19 main protease drug to fight against the novel coronavirus; however, preclinical and clinical trials are needed for further experimental and/or clinical scientific validation.