The journal of physical chemistry letters
Jun 16, 2025
Atomic charge is crucial in drug design for analyzing reactive sites and interactions between ligands and targets. While quantum mechanical methods offer high accuracy, they are generally computationally costly. Conversely, empirical approaches, whil...
CONTEXT: Modern medication discovery is undergoing a paradigm change at the junction of herbal pharmacology with computational modeling informed by quantum theory. Herbal compounds, which have often been considered as complex and poorly understood en...
Journal of chemical theory and computation
Jun 9, 2025
Halogen-π interactions play a pivotal role in molecular recognition processes, drug design, and therapeutic strategies, providing unique opportunities for enhancing and fine-tuning the binding affinity and specificity of pharmaceutical agents. The pr...
The nexus of quantum computing and machine learning─quantum machine learning─offers the potential for significant advancements in chemistry. This Review specifically explores the potential of quantum neural networks on gate-based quantum computers wi...
International journal of molecular sciences
May 26, 2025
The active sites of enzymes are able to activate substrates and perform chemical reactions that cannot occur in solutions. We focus on the hydrolysis reactions catalyzed by enzymes and initiated by the nucleophilic attack of the substrate's carbonyl ...
Journal of chemical information and modeling
May 22, 2025
Docking-based virtual screening tools customized to mine ultralarge chemical spaces are consistently reported to yield both higher hit rates and more potent ligands than that achieved by conventional docking of smaller million-sized compound librarie...
Biologically traditional methods, such as the Uversky plot, which rely on hydrophobicity and net charge, have inherent limitations in accurately distinguishing intrinsically disordered regions (IDRs) from ordered protein regions. To overcome these co...
Predicting molecular and quantum material properties, especially the band gap, is crucial for accelerating discoveries in drug design and material science. Although graph neural networks and probabilistic encoders are well established in molecular da...
Cancer remains a leading global cause of death, primarily driven by the uncontrolled proliferation of abnormal cells. Malignant tumors, such as carcinomas, originate from unchecked epithelial cell growth and produce growth factors like FGF and VEGF, ...
Journal of chemical information and modeling
Apr 8, 2025
Accurate prediction of protein-ligand binding affinities is crucial in drug discovery, particularly during hit-to-lead and lead optimization phases, however, limitations in ligand force fields continue to impact prediction accuracy. In this work, we ...
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