Binding prediction of multi-domain cellulases with a dual-CNN

Cellulases hold great promise for the production of biofuels and biochemicals. However, they are modular enzymes acting on a complex heterogeneous substrate. Because of this complexity, the computational prediction of their catalytic properties remains scarce, which restricts both enzyme discovery and enzyme design. Here, we present a dual-input convolutional neural network to predict the binding of multi-domain enzymes. This regression model outperformed previous molecular dynamics-based methods for binding prediction for cellulases in a fraction of the time. Also, we show that when changed to a classification problem, the same network can be back-propagated to suggest mutations to improve enzyme binding. A similar approach could increase our understanding of the structure-activity relationship of enzymes, and suggest new promising mutations for enzyme design using explainable artificial intelligence

Ultrafine particles and platelet activation in patients with coronary heart disease – results from a prospective panel study

BACKGROUND: Epidemiological studies on health effects of air pollution have consistently shown adverse cardiovascular effects. Toxicological studies have provided evidence for thrombogenic effects of particles. A prospective panel study in a susceptible population was conducted in Erfurt, Germany, to study the effects of daily changes in ambient particles on various blood cells and soluble CD40ligand (sCD40L, also known as CD154), a marker for platelet activation that can cause increased coagulation and inflammation. Blood cells and plasma sCD40L levels were repeatedly measured in 57 male patients with coronary heart disease (CHD) during winter 2000/2001. Fixed effects linear regression models were applied, adjusting for trend, weekday and meteorological parameters. Hourly data on ultrafine particles (UFP, number concentration of particles from 0.01 to 0.1 μm), mass concentration of particles less than 10 and 2.5 μm in diameter (PM(10), PM(2.5)), accumulation mode particle counts (AP, 0.1–1.0 μm), elemental and organic carbon, gaseous pollutants and meteorological data were collected at central monitoring sites. RESULTS: An immediate increase in plasma sCD40L was found in association with UFP and AP (% change from geometric mean: 7.1; CI: [0.1, 14.5] and 6.9; CI: [0.5, 13.8], respectively). Platelet counts decreased in association with UFP showing an immediate, a three days delayed (lag 3) and a 5-day average response (% change from the mean: -1.8; CI: [-3.4,-0.2]; -2.4; CI: [-4.5,-0.3] and -2.2; CI: [-4.0,-0.3] respectively). CONCLUSION: The increased plasma sCD40L levels support the hypothesis that higher levels of ambient air pollution lead to an inflammatory response in patients with CHD thus providing a possible explanation for the observed association between air pollution and cardiovascular morbidity and mortality in susceptible parts of the population

Towards net zero CO2 in 2050: an emission reduction pathway for organic soils in Germany

The Paris Agreement reflects the global endeavour to limit the increase of global average temperature to 2 °C, better 1.5 °C above pre-industrial levels to prevent dangerous climate change. This requires that global anthropogenic net carbon dioxide (CO2) emissions are reduced to zero around 2050. The German Climate Protection Plan substantiates this goal and explicitly mentions peatlands, which make up 5 % of the total area under land use and emit 5.7 % of total annual greenhouse gas emissions in Germany. Based on inventory reporting and assumptions of land use change probability, we have developed emission reduction pathways for organic soils in Germany that on a national level comply with the IPCC 1.5 °C pathways. The more gradual pathway 1 requires the following interim (2030, 2040) and ultimate (2050) milestones: Cropland use stopped and all Cropland converted to Grassland by 2030; Water tables raised to the soil surface on 15 % / 60 % / 100 % of all Grassland, on 50 % / 75 % / 100 % of all Forest land, and ultimately on 2/3 of all Settlements and on 100 % of all Wetlands. Also a more direct pathway 2 without interim ‘moist’ water tables and the climate effect (radiative forcing) of different scenarios is presente

A new approach to electromagnetic wave tails on a curved spacetime

We present an alternative method for constructing the exact and approximate solutions of electromagnetic wave equations whose source terms are arbitrary order multipoles on a curved spacetime. The developed method is based on the higher-order Green's functions for wave equations which are defined as distributions that satisfy wave equations with the corresponding order covariant derivatives of the Dirac delta function as the source terms. The constructed solution is applied to the study of various geometric effects on the generation and propagation of electromagnetic wave tails to first order in the Riemann tensor. Generally the received radiation tail occurs after a time delay which represents geometrical backscattering by the central gravitational source. It is shown that the truly nonlocal wave-propagation correction (the tail term) takes a universal form which is independent of multipole order. In a particular case, if the radiation pulse is generated by the source during a finite time interval, the tail term after the primary pulse is entirely determined by the energy-momentum vector of the gravitational field source: the form of the tail term is independent of the multipole structure of the gravitational source. We apply the results to a compact binary system and conclude that under certain conditions the tail energy can be a noticeable fraction of the primary pulse energy. We argue that the wave tails should be carefully considered in energy calculations of such systems.Comment: RevTex, 28 pages, 5 eps figures, http://www.tpu.ee/~tony/texdocs/, 4 changes made (pp. 2, 4, 22, 24), 2 references adde