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.