Search results for "SIM"
showing 10 items of 10139 documents
Direct Evidence of the Amino Acid Side Chain and Backbone Contributions to Protein Anharmonicity
2010
Elastic incoherent neutron scattering has been used to study the temperature dependence of the mean-square displacements of nonexchangeable hydrogen atoms in powders of a series of homomeric polypeptides (polyglycine, polyalanine, polyphenylalanine and polyisoleucine) in comparison with myoglobin at the same hydration level (h = 0.2). The aim of the work was to measure the dynamic behavior of different amino acid residues separately and assess the contribution of each type of side chain to the anharmonic dynamics of proteins. The results provide direct experimental evidence that the first anharmonic activation, at approximately 150 K, is largely due to methyl group rotations entering the ti…
Extension of Walsh's rules to more general systems
1972
It is demonstrated that location of hydrogen atoms within bonding distance of a simple triatomic molecule can alter the order of energy levels relative to that of the parent system without significantly changing the behavior of the orbital energies under geometrical variation. As a result the ground state electronic configurations of H n AB2 systems often differ from those of triatomics with the same number of electrons and this fact is shown to be directly responsible for the existence of such distinctive geometrical structures as those possessed by cyclopropane, cyclopropyl and allyl cations and cyclopropene. Thus the familiar prescription of Walsh's rules which states that isoelectronic …
Sensitivity of the Cherenkov Telescope Array to a dark matter signal from the Galactic centre
2021
Full list of authors: Acharyya, A.; Adam, R.; Adams, C.; Agudo, I.; Aguirre-Santaella, A.; Alfaro, R.; Alfaro, J.; Alispach, C.; Aloisio, R.; Alves Batista, R.; Amati, L.; Ambrosi, G.; Angüner, E. O.; Antonelli, L. A.; Aramo, C.; Araudo, A.; Armstrong, T.; Arqueros, F.; Asano, K.; Ascasíbar, Y. Ashley, M.; Balazs, C.; Ballester, O.; Baquero Larriva, A.; Barbosa Martins, V.; Barkov, M.; Barres de Almeida, U.; Barrio, J. A.; Bastieri, D.; Becerra, J.; Beck, G.; Becker Tjus, J.; Benbow, W.; Benito, M.; Berge, D.; Bernardini, E.; Bernlöhr, K.; Berti, A.; Bertucci, B.; Beshley, V.; Biasuzzi, B.; Biland, A.; Bissaldi, E.; Biteau, J.; Blanch, O.; Blazek, J.; Bocchino, F.; Boisson, C.; Bonneau Arbe…
Scope-Oriented Thermoeconomic analysis of energy systems. Part I: Looking for a non-postulated cost accounting for the dissipative devices of a vapou…
2010
Abstract The authors of the main thermoeconomic methodologies developed in the last two decades have recently focused their efforts on the analysis of dissipative devices, i.e. those components whose productive purpose is neither intuitive nor easy to define. Coherent and unanimously accepted cost structures have been identified for dissipative components, while ambiguities still exist as concerns the cost allocation principles to be adopted. Being this aspect evidently cost-influencing, accurate analyses focused on the subjectivity of results are needed. This paper is structured in two parts. In the Part I an in-depth study of some critical issues arising from the thermoeconomic analysis o…
Dynamics and risk assessment of pesticides in cucumber through field experiments and model simulation
2020
Abstract Pesticides are often applied multiple times during cucumber cultivation in China. In order to obtain the residue concentrations and subsequently human health risk assessment after pesticide multiple applications, plenty of field trials have been conducted, consuming a lot of labor force and funds. The application of kinetic models can address this problem to some extent by predicting the residue values of pesticides in cucumber. In this study, a dynamic model (dynamiCROP) was applied in combination with field experiments to investigate the distribution, translocation, and dissipation after the one-time application of seven pesticides in a cucumber-soil environment. Moreover, the re…
An Exploration of Organizational Assimilation Among State-Owned, Private-Owned, and Foreign-Invested Enterprises in China
2017
This study explores organizational assimilation in Chinese organizations. To reflect the Chinese context more accurately, the present study compared employees working in three different kinds of organizations: state-owned enterprises (SOEs), private-owned enterprises (POEs), and foreign-invested enterprises (FIEs). Data collected from 220 full-time employees were analyzed using multiple regression analysis. Regression analyses demonstrated that employees’ level of organizational assimilation was significantly influenced by organizational type: Employees in SOEs reported the highest level and employees in FIEs reported the lowest level of organizational assimilation. peerReviewed
Organic matter quantity and quality, metals availability and foraminiferal assemblages as environmental proxy applied to the Bizerte Lagoon (Tunisia)
2016
International audience; This study analyzes the benthic trophic state of Bizerte Lagoon (Tunisia) based on the total organic matter and the bioavailability of biopolymeric carbon including proteins (PTN), carbohydrates (CHO), lipids (LIP), chlorophyll a, as well as bacteria counts. The overall simultaneously extracted metals (SEM), and acid volatile sulfides (AVS) as well as the SEM/AVS ratio indicative of the toxicity of the sediments also were analyzed aiming to study their impact in the dimension, composition and structure of both dead and living benthic foraminiferal assemblages.In the studied sites TOC content is relatively high and the PTN/CHO values indicate that they can be consider…
Quantum chemical simulation of excited states of chlorophylls, bacteriochlorophylls and their complexes
2006
The present review describes the use of quantum chemical methods in estimation of structures and electronic transition energies of photosynthetic pigments in vacuum, in solution and imbedded in proteins. Monomeric Mg-porphyrins, chlorophylls and bacteriochlorophylls and their solvent 1:1 and 1:2 complexes were studied. Calculations were performed for Mg-porphyrin, Mg-chlorin, Mg-bacteriochlorin, mesochlorophyll a, chlorophylls a, b, c(1), c(2), c(3), d and bacteriochlorophylls a, b, c, d, e, f, g, h, plus several homologues. Geometries were optimised with PM3, PM3/CISD, PM5, ab initio HF (6-31G*/6-311G**) and density functional B3LYP (6-31G*/6-311G**) methods. Spectroscopic transition energ…
Dynamics of Two Picophytoplankton Groups in Mediterranean Sea: Analysis of the Deep Chlorophyll Maximum by a Stochastic Advection-Reaction-Diffusion …
2013
A stochastic advection-reaction-diffusion model with terms of multiplicative white Gaussian noise, valid for weakly mixed waters, is studied to obtain the vertical stationary spatial distributions of two groups of picophytoplankton, i.e., picoeukaryotes and Prochlorococcus, which account about for 60% of total chlorophyll on average in Mediterranean Sea. By numerically solving the equations of the model, we analyze the one-dimensional spatio-temporal dynamics of the total picophytoplankton biomass and nutrient concentration along the water column at different depths. In particular, we integrate the equations over a time interval long enough, obtaining the steady spatial distributions for th…
An Optimized Design of Choice Experiments: A New Approach for Studying Decision Behavior in Choice Task Experiments
2014
In this paper, we present a new approach for the optimal experimental design problem of generating diagnostic choice tasks, where the respondent's decision strategy can be unambiguously deduced from the observed choice. In this new approach, we applied a genetic algorithm that creates a one-to-one correspondence between a set of predefined decision strategies and the alternatives of the choice task; it also manipulates the characteristics of the choice tasks. In addition, this new approach takes into account the measurement errors that can occur when the preferences of the decision makers are being measured. The proposed genetic algorithm is capable of generating diagnostic choice tasks eve…