AIMC Topic: Hydrogen Bonding
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Multifunctional Hydrogen-Bonded Organic Frameworks for Intelligent Anti-Counterfeiting and Food Safety Monitoring.
ACS applied materials & interfaces
May 28, 2025
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...
Dynamics and Machine Learning Reveal the Link between Tripeptide Sequences and Evaporation-Driven Material Properties.
Nano letters
Apr 27, 2025
Previous research showed that a peptide composed of three tyrosines (YYY) can turn into organic glass and cause strong adhesion between substrates via evaporation. However, the mechanisms of these processes remain unclear, and the exploration of appl...
Unveiling Berberine analogues as potential inhibitors of Escherichia coli FtsZ through machine learning molecular docking and molecular dynamics approach.
Scientific reports
Apr 26, 2025
The bacterial cell division protein FtsZ, a crucial GTPase, plays a vital role in the formation of the contractile Z-ring, which is essential for bacterial cytokinesis. Consequently, inhibiting FtsZ could prevent the formation of proto-filaments and ...
Dynamic Bonding for In-Situ Welding of Multilayer Elastomers Enables High-Performance Wearable Electronics for Machine Learning-Assisted Active Rehabilitation.
Advanced materials (Deerfield Beach, Fla.)
Mar 12, 2025
Patients with hand dysfunction require joint rehabilitation for functional restoration, and wearable electronics can provide physical signals to assess and guide the process. However, most wearable electronics are susceptible to failure under large d...
Integration of machine learning and meta-analysis reveals the behaviors and mechanisms of antibiotic adsorption on microplastics.
Journal of hazardous materials
Feb 7, 2025
Microplastics (MPs) can adsorb antibiotics (ATs) to cause combined pollution in the environment. Research on this topic has been limited to specific types of MPs and ATs, resulting in inconsistent findings, particularly for the influencing factors an...
An unconventional separation method of α-Terpineol from its isomer 1,8-Cineole via in situ-association formation of deep eutectic solvent and machine learning.
Journal of chromatography. A
Jan 16, 2025
α-Terpineol and 1,8-cineole are two important compounds in essential oils. This study developed an efficient method to recover α-terpineol from model oil (MO) based on association extraction by in situ formations of deep eutectic solvent (DES) betwee...
Computational approaches for decoding structure-saltiness enhancement and aroma perception mechanisms of odorants: From machine learning to molecular simulation.
Food research international (Ottawa, Ont.)
Jan 7, 2025
The unclear relationship between structure and saltiness enhancement limits the development and application of savory odorants. The structure characteristic-saltiness enhancement perception (SEP) mechanisms of savory odorants were investigated by mac...
Microscopic water dispersion and hydrogen-bonding structures in margarine spreads with Raman hyperspectral imaging and machine learning.
Food chemistry
Nov 13, 2024
Margarine, a water-in-oil (W/O) emulsion, offers advantages such as lower costs in comparison to similar products, but large amounts of saturated fats pose health risks. Reduction of saturated fat content is difficult and often leads to "oil-off," i....
Machine learning-based prediction of bioactivity in HIV-1 protease: insights from electron density analysis.
Future medicinal chemistry
Nov 12, 2024
To develop a model for predicting the biological activity of compounds targeting the HIV-1 protease and to establish factors influencing enzyme inhibition. Machine learning models were built based on a combination of Richard Bader's theory of Atoms ...
Molecular mechanism underlying effect of D93 and D289 protonation states on inhibitor-BACE1 binding: exploration from multiple independent Gaussian accelerated molecular dynamics and deep learning.
SAR and QSAR in environmental research
Nov 8, 2024
BACE1 has been regarded as an essential drug design target for treating Alzheimer's disease (AD). Multiple independent Gaussian accelerated molecular dynamics simulations (GaMD), deep learning (DL), and molecular mechanics general Born surface area (...
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