International journal of biological macromolecules
Aug 28, 2024
Diclofenac (DCF) is frequently detected in aquatic environments, emphasizing the critical need for its efficient removal globally. Here, we present the synthesis of Fe(III)-doped β-CD-grafted chitosan (Fe/β-CD@CS) cryogel beads designed for adsorbing...
Recent years have seen revived interest in computer-assisted organic synthesis. The use of reaction- and neural-network algorithms that can plan multistep synthetic pathways have revolutionized this field, including examples leading to advanced natur...
Journal of chemical information and modeling
Aug 21, 2023
Many challenges persist in developing accurate computational models for predicting solvation free energy (Δ). Despite recent developments in Machine Learning (ML) methodologies that outperformed traditional quantum mechanical models, several issues r...
The conductor-like polarizable continuum model (C-PCM), which is a low-cost solvation model, cannot treat characteristic interactions between the solvent and substructure(s) of the solute. Moreover, the error in a charged system is significant. Using...
Biofluids such as synovial fluid, blood plasma, and saliva contain several proteins which impart non-Newtonian properties to the biofluids. The concentration of such protein macromolecules in biofluids is regarded as an important biomarker for the di...
Journal of chemical information and modeling
Jan 19, 2022
We present a group contribution method (SoluteGC) and a machine learning model (SoluteML) to predict the Abraham solute parameters, as well as a machine learning model (DirectML) to predict solvation free energy and enthalpy at 298 K. The proposed gr...
This research optimized the adsorption performance of rice husk char (RHC4) for copper (Cu(II)) from an aqueous solution. Various physicochemical analyses such as Fourier transform infrared spectroscopy (FTIR), field-emission scanning electron micros...
Arbutus unedo L. (strawberry tree) has showed considerable content in phenolic compounds, especially flavan-3-ols (catechin, gallocatechin, among others). The interest of flavan-3-ols has increased due their bioactive actions, namely antioxidant and ...
is widely used in traditional Chinese medicine (TCM). Ganoderic acid A and D are the main bioactive components with anticancer effects in . To obtain the maximum content of two compounds from , a novel extraction method, an ionic liquid-based ultras...
Environmental pollution (Barking, Essex : 1987)
Oct 10, 2019
Measurement of solute-transport parameters through soils for a wide range of solute- and soil-types is time-consuming, laborious, expensive and practically impossible. So, indirect methods for estimating the transport parameters by pedo-transfer func...
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