CONTEXT: The extensive conformational space of flexible molecules poses a significant challenge for predicting chemical reactivity through quantum chemical methods. For curcumin, whose keto-enol tautomerization is crucial to its biological activity a...
Journal of chemical information and modeling
Oct 16, 2025
Light-driven molecular nanomotors hold promise for applications in materials science and biomedicine. Significant efforts have focused on improving their efficiency, often targeting single candidate molecules. Here, we present a systematic, data-driv...
Angewandte Chemie (International ed. in English)
Jun 8, 2025
Typical nanopore sensing depends on slowed translocation through the pore to acquire effective blockade signals. However, this paradigm often suffers from low signal precision and poor resolution, making it challenging to resolve pools of analytes wi...
Journal of chemical theory and computation
Mar 16, 2025
Tautomerization plays a critical role in chemical and biological processes, influencing molecular stability, reactivity, biological activity, and ADME-Tox properties. Many drug-like molecules exist in multiple tautomeric states in aqueous solution, c...
Journal of chemical information and modeling
Sep 11, 2024
Unraveling the reaction pathway of photoinduced reactions poses a great challenge owing to its complexity. Recently, graph theory-based machine learning combined with nonadiabatic molecular dynamics (NAMD) has been applied to obtain the global reacti...
Synthetic cathinones are some of the most prevalent new psychoactive substances (NPSs) globally, with alpha-pyrrolidinoisohexanophenone (α-PiHP) being particularly noted for its widespread use in the United States, Europe, and Taiwan. However, the an...
Journal of chemical information and modeling
Sep 16, 2022
Computational programs accelerate the chemical discovery processes but often need proper three-dimensional molecular information as part of the input. Getting optimal molecular structures is challenging because it requires enumerating and optimizing ...
The differentiation of positional isomers is a well established analytical challenge for forensic laboratories. As more novel psychoactive substances (NPSs) are introduced to the illicit drug market, robust yet efficient methods of isomer identificat...
The dihydroazulene/vinylheptafulvene (DHA/VHF) photocouple is a promising candidate for molecular solar heat batteries, storing and releasing energy in a closed cycle. Much work has been done on improving the energy storage capacity and the half-life...
Non-targeted screening with LC/ESI/HRMS aims to identify the structure of the detected compounds using their retention time, exact mass, and fragmentation pattern. Challenges remain in differentiating between isomeric compounds. One untapped possibil...
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