Prediction of Protein pKa with Representation Learning

The behavior of proteins is closely related to the protonation states of the residues. Therefore, prediction and measurement of pKa are essential to understand the basic functions of proteins. In this work, we develop a new empirical scheme for protein pKa prediction that is based on deep representation learning. It combines machine learning with atomic environment vector (AEV) and learned quantum mechanical representation from ANI-2x neural network potential (J. Chem. Theory Comput. 2020, 16, 4192). The scheme requires only the coordinate information of a protein as the input and separately estimates the pKa for all five titratable amino acid types. The accuracy of the approach was analyzed with both cross-validation and an external test set of proteins. Obtained results were compared with the widely used empirical approach PROPKA. The new empirical model provides accuracy with MAEs below 0.5 for all amino acid types. It surpasses the accuracy of PROPKA and performs significantly better than the null model. Our model is also sensitive to the local conformational changes and molecular interactions.

Patterns of conduct of Argentine SMEs with respect to ICT investments

Various authors have concluded that there are different groupings that make it possible to explain the differences between companies in terms of their size, composition of capital or the degree of their evolution in terms of ICT and that within medium and small companies there are special dynamics that are necessary understand. This work is focused on this type of firms and a mixed methodology has been used to obtain data, which included the preparation of a field work supported by consultations with relevant personalities from academia, industry and consulting services in the area. It is proposed to draw an empirical scheme of the SME sector in Argentina, and results are presented in relation to the investment and adoption of ICT in these type of firms.

Patterns of conduct of Argentine SMEs with respect to ICT investments

Various authors have concluded that there are different groupings that make it possible to explain the differences between companies in terms of their size, composition of capital or the degree of their evolution in terms of ICT and that within medium and small companies there are special dynamics that are necessary understand. This work is focused on this type of firms and a mixed methodology has been used to obtain data, which included the preparation of a field work supported by consultations with relevant personalities from academia, industry and consulting services in the area. It is proposed to draw an empirical scheme of the SME sector in Argentina, and results are presented in relation to the investment and adoption of ICT in these type of firms.

An Analysis of Financing Scheme Effect on Non-Performing Financing Asset at Islamic Banks In Indonesia

This research aims to identify the impact of financing contracts on the risks confronted by Islamic banks measured by Non-Performing Financing (NPF). The data indicate that the value of NPF tends to annually increase along with a value close to the maximum limit set by Bank Indonesia (BI). The data of this study utilized secondary data in the form of monthly time series data in the period of January 2014 to December 2017 and cross-section data from the two types of Islamic Banking (Bank Usaha Syariah and Unit Usaha Syariah). The result indicates that the financing scheme which is based on the empirical scheme of profit-sharing schemes is proven to increase financing risk.

An Integrated Approach to Study the Morphodynamics of the Lignano Tidal Inlet

The morphological evolution of a tidal inlet is the combined result of tides and wind waves, which interact in a non-linear manner and over very different time-scales. Likewise, the presence of maritime structures built in the vicinity of the tidal inlet, for coastal or port defense or to stabilize the inlet itself, can greatly affect this dynamic equilibrium, changing erosional and depositional patterns of the adjacent shoreline. In this study, the narrowing phenomenon of the Lignano tidal inlet subsequent to the construction of the related port, is examined through an integrated approach in order to propose and verify a possible form of evolution. This approach is the result of the combination of three methods: the historical reconstruction of the shifting of the coastline, an empirical scheme which describes the qualitative morphology of a mixed-energy tidal inlet, and a process-based morphodynamic modeling, which adopts a bi-dimensional depth averaged (2DH) approach. The application of numerical modeling has required the definition of a reduced input set of data representing an average year, in particular for wind and tidal conditions, including the meteorological component. The magnitude and the directions of the simulated dominant sediment transport are coherent with real processes both from a qualitative and a quantitative point of view.

Did Inter-Regional Trade Agreements Bring Mutual Benefits? An Empirical Scheme of Indonesian Commodity Exports in Asean-China Free Trade Area

The purpose of the study was to determine the effect of ASEAN-China Free Trade Area (ACFTA) on Indonesia's leading export commodities to China, Hong Kong and ASEAN countries. The methodology used is the model used below is based on New Trade Theory, which involves Comparative Advantage determinants including the total size of the country's economy, similarities in economic size, and differences in relative endowment factors. From the intended purpose, the results of this study are that commodities experiencing the largest growth in exports to all countries in 2010 were commodities with codes: 15, 87, 29 and 40. Meanwhile, commodities with code: 87: Vehicles other than railway or tramway rolling-stock, and parts and accessories thereof, and 27: Mineral fuels, mineral oils and products of their distillation; bituminous substances; mineral waxes, were export commodities whose growth was relatively stable, while commodities with code 26: ores, slag and ash, actually declined, and the potential for Indonesian trade cooperation with ASEAN-4 is still wide open. This was marked by an increase in Indonesia's exports to ASEAN-4 in 2010.

Trends in surface radiation and cloud radiative effect at four Swiss sites for the 1996–2015 period

The trends of meteorological parameters and surface downward shortwave and longwave radiation (DSR, DLR) were analyzed at four stations (between 370 and 3580 m asl) in Switzerland for the 1996–2015 period. Ground temperature, specific humidity and atmospheric integrated water vapor (IWV) increased during all-sky and cloud-free conditions. All-sky DSR and DLR trends were in the ranges 0.6–4.3 W m−2/decade and 0.9–4.3 W m−2/decade, respectively, while corresponding cloud-free trends were −2.9–3.3 W m−2/decade and 2.9–5.4 W m−2/decade. The cloud radiative effect (CRE) was determined using radiative transfer calculations for cloud-free DSR and an empirical scheme for cloud-free DLR. CRE decreased in magnitude by 0.9–3.1 W m−2/decade which implies a reduction in cloud cover and/or a change towards a different cloud type over the four Swiss sites. Between 10 and 70 % of the increase in DLR is explained by factors other than ground temperature and IWV. Trends in aerosol optical depth at each station over the same period remained insignificant, and thus their contribution to the observed changes in surface radiative fluxes was negligible. A more detailed, long-term quantification of cloud changes is crucial and will be possible in the future as cloud cameras have been measuring at three of the four stations since 2013.

Secondary Ice Production by Fragmentation of Freezing Drops: Formulation and Theory

A numerical formulation is provided for secondary ice production during fragmentation of freezing raindrops or drizzle. This is obtained by pooling laboratory observations from published studies and considering the physics of collisions. There are two modes of the scheme: fragmentation during spherical drop freezing (mode 1) and during collisions of supercooled raindrops with more massive ice (mode 2). The empirical scheme is for atmospheric models. Microphysical simulations with a parcel model of fast ascent (8 m s−1) between −10° and −20°C are validated against aircraft observations of tropical maritime deep convection. Ice enhancement by an order of magnitude is predicted from inclusion of raindrop-freezing fragmentation, as observed. The Hallett–Mossop (HM) process was active too. Both secondary ice mechanisms (HM and raindrop freezing) are accelerated by a positive feedback involving collisional raindrop freezing. An energy-based theory is proposed explaining the laboratory observations of mode 1, both of approximate proportionality between drop size and fragment numbers and of their thermal peak. To illustrate the behavior of the scheme in both modes, the glaciation of idealized monodisperse populations of drops is elucidated with an analytical zero-dimensional (0D) theory treating the freezing in drop–ice collisions by a positive feedback of fragmentation. When drops are too few or too small (≪1 mm), especially at temperatures far from −15°C (mode 1), there is little raindrop-freezing fragmentation on realistic time scales of natural clouds, but otherwise, high ice enhancement (IE) ratios of up to 100–1000 are possible. Theoretical formulas for the glaciation time of such drop populations, and their maximum and initial growth rates of IE ratio, are proposed.