Biofluids such as synovial fluid, blood plasma, and saliva contain several proteins which impart non-Newtonian properties to the biofluids. The concentration of such protein macromolecules in biofluids is regarded as an important biomarker for the di...
The conductor-like polarizable continuum model (C-PCM), which is a low-cost solvation model, cannot treat characteristic interactions between the solvent and substructure(s) of the solute. Moreover, the error in a charged system is significant. Using...
Journal of chemical information and modeling
37603608
Many challenges persist in developing accurate computational models for predicting solvation free energy (Δ). Despite recent developments in Machine Learning (ML) methodologies that outperformed traditional quantum mechanical models, several issues r...
Recent years have seen revived interest in computer-assisted organic synthesis. The use of reaction- and neural-network algorithms that can plan multistep synthetic pathways have revolutionized this field, including examples leading to advanced natur...
International journal of biological macromolecules
39214200
Diclofenac (DCF) is frequently detected in aquatic environments, emphasizing the critical need for its efficient removal globally. Here, we present the synthesis of Fe(III)-doped β-CD-grafted chitosan (Fe/β-CD@CS) cryogel beads designed for adsorbing...
International journal of biological macromolecules
39577533
In this study, a new magnetic biocompatible hydrogel was synthesized as an adsorbent for Deltamethrin pesticide removal. The optimal conditions and adsorption process of Deltamethrin by chitosan/polyacrylic acid/FeO nanocomposite hydrogel was studied...
Advanced deep learning and statistical methods can predict structural models for RNA molecules. However, RNAs are flexible, and it remains difficult to describe their macromolecular conformations in solutions where varying conditions can induce confo...
Biological activities observed in living systems occur as the output of which nanometer-, submicrometer-, and micrometer-sized structures and tissues non-linearly and dynamically behave through chemical reaction networks, including the generation of ...
Journal of chemical theory and computation
40091187
Tautomerization plays a critical role in chemical and biological processes, influencing molecular stability, reactivity, biological activity, and ADME-Tox properties. Many drug-like molecules exist in multiple tautomeric states in aqueous solution, c...
Electric field-driven micro/nanorobots, as micro/nanodevices with autonomous motion capability, have emerged as promising candidates for targeted cargo delivery in biomedical applications due to their advantages of label-free operation, selectivity, ...