Direct prediction of protein structure from sequence is a challenging problem. An effective approach is to break it up into independent sub-problems. These sub-problems such as prediction of protein secondary structure can then be solved independentl...
In this study, nanosuspension of stable iodine ((127)I) was prepared by nanoprecipitation process in microfluidic devices. Then, size of particles was optimized using artificial neural networks (ANNs) modeling. The size of prepared particles was eval...
Journal of chemical information and modeling
Nov 24, 2025
Ionic liquids (ILs) are promising solvents for the separation of hydrofluorocarbon (HFC) mixtures due to their tunable solvation properties and negligible vapor pressure. We present a computational study of -32 and -125 solubility in over 341,000 ILs...
Ultrasound-assisted novel solvent extraction enhances plant bioactive compound yield via cavitation, mechanical, and thermal mechanisms. However, the high designability of novel solvents, the multiple influence factors for extracting results, the com...
Selection of the optimal makeup solvent composition is critical for achieving sensitive and reproducible ionization in supercritical fluid chromatography-mass spectrometry (SFC-MS). This study investigated the ionization processes in a spray-based io...
Journal of the American Society for Mass Spectrometry
Jun 4, 2025
Hydroxyl radical protein footprinting (HRPF) coupled with mass spectrometry yields information about residue solvent exposure and protein topology. However, data from these experiments are sparse and require computational interpretation to generate u...
Carboxylesterases (CES) are pivotal enzymes in the hydrolysis of carboxylic esters, playing fundamental roles in both biological systems and biotechnological applications. This study investigates CES from the Amycolatopsis genus, characterized by its...
European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V
Jun 1, 2025
The pharmaceutical sector is aware of supercritical CO (SC-CO) as a possible replacement for problematic organic solvents. Using a novel artificial intelligence (AI) strategy to predict drug solubility using the SC-CO system mathematically has been d...
International journal of molecular sciences
May 14, 2025
Cryptic sites, which are transient binding sites that emerge through protein conformational changes upon ligand binding, are valuable targets for drug discovery, particularly for allosteric modulators. However, identifying these sites remains challen...
The widespread use of polymer solutions in the chemical industry poses a significant challenge in determining optimal dissolution conditions. Traditionally, researchers have relied on experimental methods to estimate the processing parameters needed ...
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