AIMC Topic: Hydrophobic and Hydrophilic Interactions
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Algebraic graph-assisted bidirectional transformers for molecular property prediction.
Nature communications
Jun 10, 2021
The ability of molecular property prediction is of great significance to drug discovery, human health, and environmental protection. Despite considerable efforts, quantitative prediction of various molecular properties remains a challenge. Although s...
Machine learning to determine optimal conditions for controlling the size of elastin-based particles.
Scientific reports
Mar 18, 2021
This paper evaluates the aggregation behavior of a potential drug and gene delivery system that combines branched polyethyleneimine (PEI), a positively-charged polyelectrolyte, and elastin-like polypeptide (ELP), a recombinant polymer that exhibits l...
New machine learning and physics-based scoring functions for drug discovery.
Scientific reports
Feb 4, 2021
Scoring functions are essential for modern in silico drug discovery. However, the accurate prediction of binding affinity by scoring functions remains a challenging task. The performance of scoring functions is very heterogeneous across different tar...
High-Performance Photochromic Hydrogels for Rewritable Information Record.
Macromolecular rapid communications
Jan 25, 2021
Rewritable information record materials usually demand not only reversibly stimuli-responsive ability, but also strong mechanical properties. To achieve one photochromic hydrogel with super-strong mechanical strength, hydrophobic molecule spiropyran ...
Free amino acids in African indigenous vegetables: Analysis with improved hydrophilic interaction ultra-high performance liquid chromatography tandem mass spectrometry and interactive machine learning.
Journal of chromatography. A
Dec 5, 2020
A hydrophilic interaction (HILIC) ultra-high performance liquid chromatography (UHPLC) with triple quadrupole tandem mass spectrometry (MS/MS) method was developed and validated for the quantification of 21 free amino acids (AAs). Compared to publish...
Self-assembled Janus plasmene nanosheets as flexible 2D photocatalysts.
Materials horizons
Nov 16, 2020
A leaf is a free-standing photocatalytic system that can effectively harvest solar energy and convert CO and HO into carbohydrates in a continuous manner without the need for regeneration or tedious product extraction steps. Despite encouraging advan...
Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning.
Journal of chemical information and modeling
Sep 1, 2020
Accurately predicting small molecule partitioning and hydrophobicity is critical in the drug discovery process. There are many heterogeneous chemical environments within a cell and entire human body. For example, drugs must be able to cross the hydro...
Absolute quantitation of high abundant Fc-glycopeptides from human serum IgG-1.
Analytica chimica acta
Dec 18, 2019
Absolute quantitation of IgG-1 Fc-glycosylation, which is crucial for the clinical practice of glyco-biomarkers and quality control of biopharmaceuticals, has been hindered by the lack of glycopeptide standards. In this study, eleven high abundant Ig...
Micelle-dominated distribution strategy for non-matrix matched calibration without an internal standard: "Extract-and-shoot" approach for analyzing hydrophilic targets in blood and cell samples.
Analytica chimica acta
Dec 17, 2019
The analysis of trace hydrophilic targets in complex aqueous-rich matrices is considerably challenging, generally requiring matrix-matched calibration, internal standard, or time-and-labor-intensive sample preparation. To address this analytical bott...
The Classifying Autoencoder: Gaining Insight into Amyloid Assembly of Peptides and Proteins.
The journal of physical chemistry. B
Jun 13, 2019
Despite the importance of amyloid formation in disease pathology, the understanding of the primary structure?activity relationship for amyloid-forming peptides remains elusive. Here we use a new neural-network based method of analysis: the classifyin...
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