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Mass Spectrometry-Based Spatial Multiomics Revealed Bioaccumulation Preference and Region-Specific Responses of PFOS in Mice Cardiac Tissue.
Environ Sci Technol
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State Key Laboratory of Environmental and Biological Analysis, Hong Kong Baptist University, Hong Kong SAR, 999077, China.
The distribution and bioaccumulation of environmental pollutants are essential to understanding their toxicological mechanism. However, achieving spatial resolution at the subtissue level is still challenging. Perfluorooctanesulfonate (PFOS) is a persistent environmental pollutant with widespread occurrence.
View Article and Find Full Text PDFPhysics-Based Machine Learning to Predict Hydration Free Energies for Small Molecules with a Minimal Number of Descriptors: Interpretable and Accurate.
J Phys Chem B
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School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi 110067, India.
Hydration free energy (HFE) of molecules is a fundamental property having importance throughout chemistry and biology. Calculation of the HFE can be challenging and expensive with classical molecular dynamics simulation-based approaches. Machine learning (ML) models are increasingly being used to predict HFE.
View Article and Find Full Text PDFBistable Functions and Signaling Motifs in Systems Chemistry: Taking the Next Step Toward Synthetic Cells.
Acc Chem Res
January 2025
Department of Chemistry, Ben-Gurion University of the Negev, Be'er Sheva 84105, Israel.
ConspectusA key challenge in modern chemistry research is to mimic life-like functions using simple molecular networks and the integration of such networks into the first functional artificial cell. Central to this endeavor is the development of signaling elements that can regulate the cell function in time and space by producing entities of code with specific information to induce downstream activity. Such artificial signaling motifs can emerge in nonequilibrium systems, exhibiting complex dynamic behavior like bistability, multistability, oscillations, and chaos.
View Article and Find Full Text PDFUnraveling the Role of Alkali on Cobalt Catalyst Performance in Ethanol Steam Reforming by Operando DRIFT Studies and DFT Modeling.
ACS Appl Mater Interfaces
January 2025
Faculty of Chemistry, Jagiellonian University in Krakow, Gronostajowa 2, 30-387 Krakow, Poland.
Hydrogen, a sustainable and environmentally friendly fuel, can be obtained through the ethanol steam reforming (ESR) process. The most promising catalysts for this process are those based on non-noble metals such as cobalt. The activity, selectivity, and stability of these catalysts strongly depend on the presence of alkali dopants.
View Article and Find Full Text PDFDe novo design of peptide binders to conformationally diverse targets with contrastive language modeling.
Sci Adv
January 2025
Department of Biomedical Engineering, Duke University, Durham, NC, USA.
Designing binders to target undruggable proteins presents a formidable challenge in drug discovery. In this work, we provide an algorithmic framework to design short, target-binding linear peptides, requiring only the amino acid sequence of the target protein. To do this, we propose a process to generate naturalistic peptide candidates through Gaussian perturbation of the peptidic latent space of the ESM-2 protein language model and subsequently screen these novel sequences for target-selective interaction activity via a contrastive language-image pretraining (CLIP)-based contrastive learning architecture.
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