AIMC Topic: Hydrophobic and Hydrophilic Interactions
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Chemometrics for comprehensive analysis of nucleobases, nucleosides, and nucleotides in Siraitiae Fructus by hydrophilic interaction ultra high performance liquid chromatography coupled with triple-quadrupole linear ion-trap tandem mass spectrometry.
Journal of separation science
Sep 10, 2015
A rapid and sensitive hydrophilic interaction ultra high performance liquid chromatography coupled with triple-quadrupole linear ion-trap tandem mass spectrometry method was validated for the simultaneous determination of 20 nucleobases, nucleosides,...
MATEPRED-A-SVM-Based Prediction Method for Multidrug And Toxin Extrusion (MATE) Proteins.
Computational biology and chemistry
Jul 29, 2015
The growth and spread of drug resistance in bacteria have been well established in both mankind and beasts and thus is a serious public health concern. Due to the increasing problem of drug resistance, control of infectious diseases like diarrhea, pn...
Refining in silico simulation to study digestion parameters affecting the bioaccessibility of lipophilic nutrients and micronutrients.
Food & function
Oct 23, 2014
Despite the considerable number of in vivo and in vitro studies on the digestive fate of lipophilic nutrients, micronutrients, and bioactives, the effects of the structure and composition of foods on the physicochemical mechanisms of luminal digestio...
Gastric Juice
Vitamin A
Triolein
Hydrophobic and Hydrophilic Interactions
Expert Systems
Lipolysis
Humans
Dietary Fats
Caprylates
Computer Simulation
Solubility
Viscosity
Bile Acids and Salts
Computational Biology
Animals
Triglycerides
Chemical Phenomena
Intestinal Absorption
Food Analysis
Digestion
Models, Biological
Antioxidant bioactivity of sunflower protein hydrolysates in Caco-2 cells and in silico structural properties.
Food chemistry
Sep 30, 2025
Sunflower protein hydrolysate (SPH), with 95 % reduced phenolic content, was studied for its protective effects against oxidative stress in intestinal cells (Caco-2). Produced via alcalase hydrolysis, SPH's molecular weight, amino acid composition, a...
Discovery of unconventional and nonintuitive self-assembling peptide materials using experiment-driven machine learning.
Science advances
Jun 13, 2025
Prediction of peptide secondary structure is challenging because of complex molecular interactions, sequence-specific behavior, and environmental factors. Traditional design strategies, based on hydrophobicity and structural propensity, can be biased...
Investigating the Nature of PRM:SH3 Interactions Using Artificial Intelligence and Molecular Dynamics.
Journal of chemical information and modeling
Jun 9, 2025
Understanding the binding interactions within protein-peptide complexes is crucial for elucidating key physicochemical phenomena in biological systems. Among the outcomes of these interactions, biomolecular condensates have recently emerged as vital ...
Designer artificial environments for membrane protein synthesis.
Nature communications
May 10, 2025
Protein synthesis in natural cells involves intricate interactions between chemical environments, protein-protein interactions, and protein machinery. Replicating such interactions in artificial and cell-free environments can control the precision of...
Identifying nonadditive contributions to the hydrophobicity of chemically heterogeneous surfaces via dual-loop active learning.
The Journal of chemical physics
Jan 14, 2022
Hydrophobic interactions drive numerous biological and synthetic processes. The materials used in these processes often possess chemically heterogeneous surfaces that are characterized by diverse chemical groups positioned in close proximity at the n...
Learning the molecular grammar of protein condensates from sequence determinants and embeddings.
Proceedings of the National Academy of Sciences of the United States of America
Apr 13, 2021
Intracellular phase separation of proteins into biomolecular condensates is increasingly recognized as a process with a key role in cellular compartmentalization and regulation. Different hypotheses about the parameters that determine the tendency of...
Various machine learning approaches coupled with molecule simulation in the screening of natural compounds with xanthine oxidase inhibitory activity.
Food & function
Mar 1, 2021
Gout is a common inflammatory arthritis associated with various comorbidities, such as cardiovascular disease and metabolic syndrome. Xanthine oxidase inhibitors (XOIs) have emerged as effective substances to control gout. Much attention has been giv...
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