The extraction of phytocompounds from Achocha () vegetable juice using traditional methods often results in suboptimal yields and efficiency. This study aimed to enhance the extraction process through the application of thermosonication (TS). To achi...
Journal of chemical theory and computation
Jun 25, 2024
The accurate calculation of equilibrium constants for protein-protein association is of fundamental importance to quantitative biology and remains an outstanding challenge for computational biophysics. Traditionally, equilibrium constants have been c...
Predicting thermodynamic adhesion energies was a critical strategy for mitigating membrane fouling. This study utilized a backpropagation (BP) neural network model to predict the thermodynamic adhesion energies associated with membrane fouling in a p...
Journal of chemical theory and computation
Jun 18, 2024
Accurately describing long-range interactions is a significant challenge in molecular dynamics (MD) simulations of proteins. High-quality long-range potential is also an important component of the range-separated machine learning force field. This st...
Rare tautomeric forms of nucleobases can lead to Watson-Crick-like (WC-like) mispairs in DNA, but the process of proton transfer is fast and difficult to detect experimentally. NMR studies show evidence for the existence of short-time WC-like guanine...
CDK6 plays a key role in the regulation of the cell cycle and is considered a crucial target for cancer therapy. In this work, conformational transitions of CDK6 were identified by using Gaussian accelerated molecular dynamics (GaMD), deep learning (...
Removal of perfluorooctanoic acid (PFOA) from water matrices is crucial owing to its pervasiveness and adverse ecological and human health effects. This study investigates the adsorptive removal of PFOA using magnetic biochar (MBC) derived from FeCl-...
International journal of phytoremediation
May 17, 2024
In this study, artificial neural network (ANN) tools were employed to forecast the adsorption capacity of Malachite green (MG) by baru fruit endocarp waste (B@FE) under diverse conditions, including pH, adsorbent dosage, initial dye concentration, co...
Determining binding affinities in protein-protein and protein-peptide complexes is a challenging task that directly impacts the development of peptide and protein pharmaceuticals. Although several models have been proposed to predict the value of the...
The accurate prediction of standard vaporization enthalpy (ΔH°) for volatile organic compounds (VOCs) is of paramount importance in environmental chemistry, industrial applications and regulatory compliance. To overcome traditional experimental metho...