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Computational Study of the pKa Values of Potential Catalytic Residues in the Active Site of Monoamine Oxidase B

Monoamine oxidase (MAO), which exists in two isozymic forms, MAO A and MAO B, is an important flavoenzyme responsible for the metabolism of amine neurotransmitters such as dopamine, serotonin, and norepinephrine. Despite extensive research effort, neither the catalytic nor the inhibition mechanisms of MAO have been completely understood. There has also been dispute with regard to the protonation s

The Carbohydrate-Binding Site in Galectin-3 Is Preorganized To Recognize a Sugarlike Framework of Oxygens: Ultra-High-Resolution Structures and Water Dynamics

The recognition of carbohydrates by proteins is a fundamental aspect of communication within and between living cells. Understanding the molecular basis of carbohydrate-protein interactions is a prerequisite for the rational design of synthetic ligands. Here we report the high- to ultrahigh-resolution crystal structures of the carbohydrate recognition domain of galectin-3 (Gal3C) in the ligand-fre

The Active Site of a Carbohydrate Esterase Displays Divergent Catalytic and Noncatalytic Binding Functions

Multifunctional proteins, which play a critical role in many biological processes, have typically evolved through the recruitment of different domains that have the required functional diversity. Thus the different activities displayed by these proteins are mediated by spatially distinct domains, consistent with the specific chemical requirements of each activity. Indeed, current evolutionary theo

Simultaneous assimilation of remotely sensed soil moisture and FAPAR for improving terrestrial carbon fluxes at multiple sites using CCDAS

The carbon cycle of the terrestrial biosphere plays a vital role in controlling the global carbon balance and, consequently, climate change. Reliably modeled CO2 fluxes between the terrestrial biosphere and the atmosphere are necessary in projections of policy strategies aiming at constraining carbon emissions and of future climate change. In this study, SMOS (Soil Moisture and Ocean Salinity) L3

Generalization of prostate cancer classification for multiple sites using deep learning

Deep learning has the potential to drastically increase the accuracy and efficiency of prostate cancer diagnosis, which would be of uttermost use. Today the diagnosis is determined manually from H&E stained specimens using a light microscope. In this paper several different approaches based on convolutional neural networks for prostate cancer classification are presented and compared, using th

Modelling flow routing in permafrost landscapes with TWI : an evaluation against site-specific wetness measurements

In northern peatlands the thawing of permafrost increasing the active layer depth and changing the hydrology may lead to feedbacks in the climate system through changes in the biogeochemistry of carbon. We are examining this association on the Stordalen peatland complex in subarctic Sweden by analyzing a DEM derived from LiDAR-data and the calculated TWI. The DEM, with a spatial resolution of 1 m,

Prey capture by the non-native carnivorous pitcher plant Sarracenia purpurea across sites in Britain and Ireland

The carnivorous pitcher plant Sarracenia purpurea is native to North America, but has been introduced into Europe, where it is now widespread. Understanding of how this species functions in its non-native range is limited. We measured pitcher morphology and prey capture by S. purpurea in its non-native range in Britain and Ireland. Pitchers were removed from different plants at each of six bogs co

Climate–ecosystem modelling made easy : The Land Sites Platform

Dynamic Global Vegetation Models (DGVMs) provide a state-of-the-art process-based approach to study the complex interplay between vegetation and its physical environment. For example, they help to predict how terrestrial plants interact with climate, soils, disturbance and competition for resources. We argue that there is untapped potential for the use of DGVMs in ecological and ecophysiological r

Electron paramagnetic resonance spectroscopy of site-directed spin labels reveals the structural heterogeneity in the N-terminal domain of apoA-I in solution

Apolipoprotein A-I (apoA-I) is the major protein constituent of high density lipoprotein (HDL) and plays a central role in phospholipid and cholesterol metabolism. This 243-residue long protein is remarkably flexible and assumes numerous lipid-dependent conformations. Consequently, definitive structural determination of lipid-free apoA-I in solution has been difficult. Using electron paramagnetic