Torrefaction is a remarkable technology in biomass-to-energy. However, biomass has several disadvantages, including hydrophilic properties, higher moisture, lower heating value, and heterogeneous properties. Many conventional approaches, such as kine...
Journal of chemical information and modeling
Sep 29, 2022
We present two methods to reveal protein-ligand unbinding mechanisms in biased unbinding simulations by clustering trajectories into ensembles representing unbinding paths. The first approach is based on a contact principal component analysis for red...
Recently, the deep learning (DL) dimension of artificial intelligence has received much attention from biochemical researchers and thus has gradually become the key approach adopted in the area of biosensing applications. Studies have shown that the ...
Journal of environmental science and health. Part A, Toxic/hazardous substances & environmental engineering
Jun 22, 2022
The work reported here focuses on the oil and grease removal from wastewater by the electrocoagulation process and using modeling and optimization for obtaining the results considering four major operating parameters, viz. current density, pH, electr...
Journal of computer-aided molecular design
May 27, 2022
Optimization of compound metabolic stability is a highly topical issue in pharmaceutical research. Accordingly, application of predictive in silico models can potentially reduce the number of design-make-test-analyze iterations and consequently speed...
This article has been retracted: please see Elsevier Policy on Article Withdrawal (http://www.elsevier.com/locate/withdrawalpolicy). This article has been retracted at the request of the authors and the Editor-in-Chief. The article has reused text fr...
Artificial intelligence (AI) is used to quantitatively analyze the voltammetry of the reduction of acetic acid in aqueous solution generating thermodynamic and kinetic data. Specifically, the variation of the steady-state current for the reduction of...
Pre-packed columns have been increasingly used in process development and biomanufacturing thanks to their ease of use and consistency. Traditionally, packing quality is predicted through rate models, which require extensive calibration efforts throu...
Journal of chemical theory and computation
Mar 15, 2022
Protonation states of ionizable protein residues modulate many essential biological processes. For correct modeling and understanding of these processes, it is crucial to accurately determine their p values. Here, we present four tree-based machine l...