NCAP: Noncanonical Amino Acid Parameterization Software for CHARMM Potentials.

Noncanonical amino acids (ncAAs) provide numerous avenues for the introduction of novel functionality to peptides and proteins. ncAAs can be incorporated through solid-phase synthesis or genetic code expansion in conjugation with heterologous expression of the encoded protein modification. Due to the difficulty of synthesis or overexpression, wide chemical space, and lack of empirically resolved structures, modeling the effects of ncAA mutation is critical for rational protein design.

The Natural Products Magnetic Resonance Database (NP-MRD) for 2025.

The Natural Products Magnetic Resonance Database (NP-MRD; https://np-mrd.org) is a comprehensive, freely accessible, web-based resource for the deposition, distribution, extraction, and retrieval of nuclear magnetic resonance (NMR) data on natural products (NPs). The NP-MRD was initially established to support compound de-replication and data dissemination for the NP community.

Effects of the IronHand Soft Exoskeleton on Forearm Muscle Activity During in Field Automotive Assembly Tasks.

OCCUPATIONAL APPLICATIONSWhen compared to not using a soft-hand exoskeleton, the IronHand caused both increases and decreases in forearm muscle activity while completing automotive assembly tasks. Surprisingly, although there were reductions in muscle activity when wearing the IronHand, only a few of these decreases resulted in muscle activity changing such that they fell to below recommended ergonomic thresholds. Despite this, some individuals in our study clearly benefited from the device, and this suggests that there is potential for widespread use of such a device if fine tuned to the individual and task demands.

Perspective: use and reuse of NMR-based metabolomics data: what works and what remains challenging.

Background: The National Cancer Institute issued a Request for Information (RFI; NOT-CA-23-007) in October 2022, soliciting input on using and reusing metabolomics data. This RFI aimed to gather input on best practices for metabolomics data storage, management, and use/reuse.

Aim Of Review: The nuclear magnetic resonance (NMR) Interest Group within the Metabolomics Association of North America (MANA) prepared a set of recommendations regarding the deposition, archiving, use, and reuse of NMR-based and, to a lesser extent, mass spectrometry (MS)-based metabolomics datasets.

Dirigent isoflavene-forming PsPTS2: 3D structure, stereochemical, and kinetic characterization comparison with pterocarpan-forming PsPTS1 homolog in pea.

Pea phytoalexins (-)-maackiain and (+)-pisatin have opposite C6a/C11a configurations, but biosynthetically how this occurs is unknown. Pea dirigent-protein (DP) PsPTS2 generates 7,2'-dihydroxy-4',5'-methylenedioxyisoflav-3-ene (DMDIF), and stereoselectivity toward four possible 7,2'-dihydroxy-4',5'-methylenedioxyisoflavan-4-ol (DMDI) stereoisomers was investigated. Stereoisomer configurations were determined using NMR spectroscopy, electronic circular dichroism, and molecular orbital analyses.

A Data Deposition Platform for Sharing Nuclear Magnetic Resonance Data.

Nuclear magnetic resonance (NMR) data are rarely deposited in open databases, leading to loss of critical scientific knowledge. Existing data reporting methods (images, tables, lists of values) contain less information than raw data and are poorly standardized. Together, these issues limit FAIR (findable, accessible, interoperable, reusable) access to these data, which in turn creates barriers for compound dereplication and the development of new data-driven discovery tools.

Equations for estimating the static supportive torque provided by upper-limb exoskeletons.

Upper-limb exoskeletons are gaining traction in industrial work environments. However, other than advertised general specifications (e.g.

Dirigent protein subfamily function and structure in terrestrial plant phenol metabolism.

Aquatic plant transition to land, and subsequent terrestrial plant species diversification, was accompanied by the emergence and massive elaboration of plant phenol chemo-diversity. Concomitantly, dirigent protein (DP) and dirigent-like protein subfamilies, derived from large multigene families, emerged and became extensively diversified. DP biochemical functions as gateway entry points into new and diverse plant phenol skeletal types then markedly expanded.

On the potential of pupil size as a metric of physical fatigue during a repeated handle push/pull task.

Force output and muscle activity represent the gold standards for measuring physical fatigue. This study explores using ocular metrics for tracking changes in physical fatigue during the completion of a repeated handle push/pull task. Participants completed this task over three trials, and pupil size was recorded by means of a head-mounted eye-tracker.

Physical capability limits for right-angle power tool operation.

Automotive assembly operations require power tools to secure fasteners and these operations have been linked to increased risk of musculoskeletal disorders. This work was designed to develop physical capability limits for direct current right-angle power tool (RAPT) operations using psychophysics. Forty females fastened joints of different hardness's using three fastening strategies, at three fastening frequencies.

Understanding of bacterial lignin extracellular degradation mechanisms by Pseudomonas putida KT2440 via secretomic analysis.

Background: Bacterial lignin degradation is believed to be primarily achieved by a secreted enzyme system. Effects of such extracellular enzyme systems on lignin structural changes and degradation pathways are still not clearly understood, which remains as a bottleneck in the bacterial lignin bioconversion process.

Results: This study investigated lignin degradation using an isolated secretome secreted by Pseudomonas putida KT2440 that grew on glucose as the only carbon source.

Structural characterization of a soil viral auxiliary metabolic gene product - a functional chitosanase.

Metagenomics is unearthing the previously hidden world of soil viruses. Many soil viral sequences in metagenomes contain putative auxiliary metabolic genes (AMGs) that are not associated with viral replication. Here, we establish that AMGs on soil viruses actually produce functional, active proteins.

Distracted worker: Using pupil size and blink rate to detect cognitive load during manufacturing tasks.

This study sets out to extend the use of blink rate and pupil size to the assessment of cognitive load of completing common automotive manufacturing tasks. Nonoptimal cognitive load is detrimental to safety. Existing occupational ergonomics approaches come short of measuring dynamic changes in cognitive load during complex assembling tasks.

Asymmetric Synthesis of Propargylic α-Stereogenic Tertiary Amines by Reductive Alkynylation of Tertiary Amides Using Ir/Cu Tandem Catalysis.

The development of an asymmetric protocol for the reductive alkynylation of amides to access important α-stereogenic tertiary propargylic amines is reported using a tandem Ir-catalyzed hydrosilylation/enantioselective Cu-catalyzed alkynylation. The reaction utilizes a Cu/PyBox catalyst system in the alkynylation step to achieve asymmetry and affords excellent yields with moderate to good levels of enantiocontrol while employing low Ir-catalyst loadings (0.5 mol %).

sequencing and native mass spectrometry revealed hetero-association of dirigent protein homologs and potential interacting proteins in × .

The discovery of dirigent proteins (DPs) and their functions in plant phenol biochemistry was made over two decades ago with × Stereo-selective, DP-guided, monolignol-derived radical coupling was then reported to afford the optically active lignan, (+)-pinoresinol from coniferyl alcohol, provided one-electron oxidase/oxidant capacity was present. It later became evident that DPs have several distinct sub-families, presumably with different functions. Some known DPs require other essential enzymes/proteins ( oxidases) for their functions.

NP-MRD: the Natural Products Magnetic Resonance Database.

The Natural Products Magnetic Resonance Database (NP-MRD) is a comprehensive, freely available electronic resource for the deposition, distribution, searching and retrieval of nuclear magnetic resonance (NMR) data on natural products, metabolites and other biologically derived chemicals. NMR spectroscopy has long been viewed as the 'gold standard' for the structure determination of novel natural products and novel metabolites. NMR is also widely used in natural product dereplication and the characterization of biofluid mixtures (metabolomics).

Monitoring of Caged Bluefin Tuna Reactions to Ship and Offshore Wind Farm Operational Noises.

Underwater noise has been identified as a relevant pollution affecting marine ecosystems in different ways. Despite the numerous studies performed over the last few decades regarding the adverse effect of underwater noise on marine life, a lack of knowledge and methodological procedures still exists, and results are often tentative or qualitative. A monitoring methodology for the behavioral response of bluefin tuna () when exposed to ship and wind turbine operational noises was implemented and tested in a fixed commercial tuna feeding cage in the Mediterranean sea.

Correction: Relationship between weight and linear dimensions of Bluefin tuna (Thunnus thynnus) following fattening on western Mediterranean farms.

[This corrects the article DOI: 10.1371/journal.pone.

Transfusion 2024: A 5-year plan for clinical and laboratory transfusion in England.

The Transfusion 2024 plan outlines key priorities for clinical and laboratory transfusion practice for safe patient care across the NHS for the next 5 years. It is based on the outcomes of a multi-professional symposium held in March 2019, organised by the National Blood Transfusion Committee (NBTC) and NHS Blood and Transplant (NHSBT), attended and supported by Professor Keith Willet and Dame Sue Hill on behalf of NHS England and Improvement. This best practice guidance contained within this publication will facilitate the necessary change in pathway design to meet the transfusion challenges and pressures for the restoration of a cohesive, and functional, healthcare system across the NHS following the COVID-19 pandemic.

A comparison of the physical demands associated with various right-angle direct-current power tools.

This work examined the physical demands associated with 4 commercially available direct current right-angle power tools along with their computer controlled fastening strategies. Physical demands were measured via an external instrumented handle that could also control the trigger of each tool. Data revealed that forces recorded by the external handle for each of the 4 tools differed.

Physical demands associated with right-angle direct-current power-tools: An evaluation of current technology.

The purpose of this work was to evaluate the physical demands associated with three direct current powered right-angle power tool tightening strategies at various fastener-location-orientations, target torques and joint-hardness. Physical demands were measured using surface electromyography, handle force and upper body kinematics. Results identified TurboTight®, a rapid and short duration fastening strategy, to produce lower handle force impulse, less joint angle displacement, and lower EMG magnitudes when compared to the longer duration fastening strategies tested.

Enhancement of polyhydroxyalkanoate production by co-feeding lignin derivatives with glycerol in Pseudomonas putida KT2440.

Background: Efficient utilization of all available carbons from lignocellulosic biomass is critical for economic efficiency of a bioconversion process to produce renewable bioproducts. However, the metabolic responses that enable Pseudomonas putida to utilize mixed carbon sources to generate reducing power and polyhydroxyalkanoate (PHA) remain unclear. Previous research has mainly focused on different fermentation strategies, including the sequential feeding of xylose as the growth stage substrate and octanoic acid as the PHA-producing substrate, feeding glycerol as the sole carbon substrate, and co-feeding of lignin and glucose.