International journal of pharmaceutics
Dec 16, 2025
The mutual benefits of surface engineering and crystal engineering led to the discovery of a pharmaceutical cocrystal with balanced biopharmaceutical properties. The surface engineering of a pharmaceutical API (Active Pharmaceutical Ingredient), name...
Journal of chemical information and modeling
Nov 13, 2025
Heterobifunctional degraders, a class of targeted protein degraders (TPDs), often occupy beyond-rule-of-five (bRo5) chemical space, where traditional passive permeability models─calibrated on drug-like molecules or peptides and based on topological d...
Developing a sensitive analytical platform for monitoring tiopronin (MPG), its metabolite 2-mercaptopropionic acid (MPA), and the key liver biomarker glutathione (GSH) is crucial for liver health assessment. Here, an artificial intelligence-assisted ...
Physical chemistry chemical physics : PCCP
Nov 5, 2025
Protein stability plays a critical role in structural elucidation, enzyme activity, and the storage of protein drugs, where ionic liquids (ILs) have emerged as promising protein stabilizers due to their exceptional biocompatibility and superior solub...
Cryo-EM and X-ray crystallography provide crucial experimental data for obtaining atomic-detail models of biomacromolecules. Refining these models relies on library-based stereochemical data, which, in addition to being limited to known chemical enti...
Gas sensing is vital for environmental monitoring, safety, and healthcare. This review highlights the role of noncovalent interactions, hydrogen bonding, π-π stacking, and electrostatic forces in enhancing the sensitivity and selectivity of metal-coo...
Journal of chemical information and modeling
Sep 19, 2025
The spontaneous deamidation of Asparagine (Asn) residues is a common post-translational modification of proteins that can occur on disparate time scales, ranging from hours to thousands of years. This variability in the reaction rate reflects the inf...
Journal of chemical theory and computation
Jul 3, 2025
In additive force fields, the charge is a tunable parameter designed to represent average polarization effects through a mean-field average, which could not accurately respond to different environments. The polarizable force field (PFF) offers enhanc...
International journal of pharmaceutics
Jul 1, 2025
Mesoporous silica has emerged as a promising component in bio-enabling formulation strategy. However, there is currently a lack of predictive tools for assessing drug-silica interactions in a preformulation phase, when formulators only have minimal m...
In an era of increasing digital threats and product counterfeiting, this study introduces MA-IPA@NPA, a groundbreaking hydrogen-bonded organic framework (HOF) material designed for advanced anticounterfeiting applications. This innovative material sh...
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