Our comprehensive local-mode analysis reveals the interesting result that the hydrogen bond angle is the governing factor determining the hydrogen bond strength in a protein. EDHB offers a broad range of application possibilities. In addition to proteins, EDHB can be generally used to detect and characterize hydrogen bonds in protein-ligand interactions, water clusters, and other systems where a hydrogen bond plays a critical role, as well as during molecular dynamics simulations. The program is freely available at https//github.com/ekraka/EDHB.Energy supply limits development through fuel constraints and climatic effects. Production of renewable energy is a central pillar of sustainability but will need to play an increasingly important role in energy generation in order to mitigate fossil-fuel based greenhouse-gas emissions. Global freshwaters represent a vast reservoir of biomass and biogenic CH4. Here we demonstrate the great potential for the optimized use of this nonfossil carbon as a source of energy that is replenishable within a human lifetime. Liraglutide The feasibility of up-scaled adsorption-driven technologies to capture and refine aqueous CH4 still awaits verification, yet recent estimates of global freshwater CH4 production imply that the worldwide energy demand could be satisfied by using the “biofuel” building up in lakes and wetlands. Biogenic CH4 is mostly generated from biomass produced through atmospheric CO2 uptake. Its exploitation in freshwaters can thus secure large amounts of carbon-neutral energy, helping to sustain the planetary equilibrium.This study investigated some sources and elimination mechanisms of phenylmethylsiloxanes in landfill leachates. During a 20-day leaching experiment for electronic wastes collected from one Chinese landfill, significant release (4.9 ng/L to 1.3 μg/L) of cis-/trans-2,4,6-triphenyl-2,4,6-trimethylcyclotrisiloxanes (cis-P3 and trans-P3) and cis-/trans-2,4,6,8-tetraphenyl-2,4,6,8-tetramethylcyclotetrasiloxanes (cis-P4 and trans-P4a,b,c) in simulated leachates was found. From January 2017 to December 2018, P3 and P4 isomers were detected in raw leachates from active cells [ less then LOQ-990 ng/L, detection frequency (df) = 67-100%] and closed cells ( less then LOQ-282 ng/L, df = 2.1-98%) of this landfill. Generally, mean mass loads of total phenylmethylsiloxanes in raw leachates were larger in the summer (380 mg/d) and winter (295 mg/d) for active cells, while they decreased from 36.1 mg/d to less then LOQ for closed cells during the entire period. During leachate treatment processes, sorption to sludge was responsible for major removal (64-84%) of phenylmethylsiloxanes, while Fenton treatment accounted for 8.5-25% removal. Simulated Fenton experiments indicated that hydroxylation half-lives of P3 (1.3-1.5 h) and P4 (0.65-0.86 h) were 15-91 times faster than their hydrolysis half-lives (22-59 h, pH 3.5). Furthermore, monohydroxylated P4 isomers with a hydroxyphenyl group had larger (3.2-3.9 times) concentrations than those with a hydroxymethyl group, meaning that a phenyl group may be more likely to be hydroxylated than a methyl group.Despite the value of mass spectrometry in modern natural products discovery workflows, it remains very difficult to compare data sets between laboratories. In this study we compared mass spectrometry data for the same sample set from two different laboratories (quadrupole time-of-flight and quadrupole-Orbitrap) and evaluated the similarity between these two data sets in terms of both mass spectrometry features and their ability to describe the chemical composition of the sample set. Somewhat surprisingly, the two data sets, collected with appropriate controls and replication, had very low feature overlap (25.7% of Laboratory A features overlapping 21.8% of Laboratory B features). Our data clearly demonstrate that differences in fragmentation, charge state, and adduct formation in the ionization source are a major underlying cause for these differences. Consistent with other recent literature, these findings challenge the conventional wisdom that electrospray ionization mass spectrometry (ESI-MS) yields a simple one-to-one correspondence between analytes in solution and features in the data set. Importantly, despite low overlap in feature lists, principal component analysis (PCA) generated qualitatively similar PCA plots. Overall, our findings demonstrate that comparing untargeted metabolomics data between laboratories is challenging, but that data sets with low feature overlap can yield the same qualitative description of a sample set using PCA.The FK506-binding protein 51 (FKBP51) emerged as a key player in several diseases like stress-related disorders, chronic pain, and obesity. Linear analogues of FK506 called SAFit were shown to be highly selective for FKBP51 over its closest homologue FKBP52, allowing the proof-of-concept studies in animal models. Here, we designed and synthesized the first macrocyclic FKBP51-selective ligands to stabilize the active conformation. All macrocycles retained full FKBP51 affinity and selectivity over FKBP52 and the incorporation of polar functionalities further enhanced affinity. Six high-resolution crystal structures of macrocyclic inhibitors in complex with FKBP51 confirmed the desired selectivity-enabling binding mode. Our results show that macrocyclization is a viable strategy to target the shallow FKBP51 binding site selectively.Studies on energy associated with free dipeptides have shown that conformers with unfavorable (ϕ,ψ) torsion angles have higher energy compared to conformers with favorable (ϕ,ψ) angles. It is expected that higher energy confers higher dynamics and flexibility to that part of the protein. Here, we explore a potential relationship between conformational strain in a residue due to unfavorable (ϕ,ψ) angles and its flexibility and dynamics in the context of protein structures. We compared flexibility of strained and relaxed residues, which are recognized based on outlier/allowed and favorable (ϕ,ψ) angles respectively, using normal-mode analysis (NMA). We also performed in-depth analysis on flexibility and dynamics at catalytic residues in protein kinases, which exhibit different strain status in different kinase structures using NMA and molecular dynamics simulations. We underline that strain of a residue, as defined by backbone torsion angles, is almost unrelated to the flexibility and dynamics associated with it.