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...
Analytical chemistry
Jul 14, 2022
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...
Bioresource technology
May 7, 2022
This article has been retracted: please see Elsevier Policy on Article Withdrawal (http://www.elsevier.com/locate/withdrawalpolicy). This article has been retracted at the request of the authors and the Editor-in-Chief.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...
Analytical chemistry
Apr 5, 2022
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...
Journal of separation science
Mar 20, 2022
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...
Drug development and industrial pharmacy
Mar 15, 2022
Thymopentin (TP5) is a synthetic pentapeptide with immunomodulatory properties. Given the previously described poor absorption of TP5, preformulation data is required to support effective formulation development. In this manuscript, an analytical met...
Journal of chemical theory and computation
Feb 23, 2022
The determination of drug residence times, which define the time an inhibitor is in complex with its target, is a fundamental part of the drug discovery process. Synthesis and experimental measurements of kinetic rate constants are, however, expensiv...