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Theoretical and Computational Chemistry

Towards an Understanding of Linear Scaling Relations Through Energy Decomposition Analysis

Jesse Di Censo, Chance Lander, Zheng Pei, Tien Le, G. T. Kusun Kalhara Gunasooriya, Bin Wang, Yuezhi Mao, Yihan Shao

Biological and Medicinal Chemistry

Citrus IntegroPectin: a multifunctional bioactive phytocomplex with large therapeutic potential

Rosaria Ciriminna, Valentina Di Liberto, Chiara Valenza, Giovanna Li Petri, Giuseppe Angellotti, Lorenzo Albanese, Francesco Meneguzzo, Mario Pagliaro

Organic Chemistry

Tailoring Datasets for Regioselectivity Predictions on Complex Substrates

Jules Schleinitz, Alba Carretero-Cerdán, Anjali Gurajapu, Yonatan Harnik, Gina Lee, Amitesh Pandey, Anat Milo, Sarah Reisman

Materials Chemistry

Capturing and labeling CO2 in a jar: Mechanochemical 17O-Enrichment and ssNMR study of Sodium and Potassium (bi)carbonate Salts

Austin Peach, Nicolas Fabregue, Celia Erre, Thomas-Xavier Métro, David Gajan, Frédéric Mentink-Vigier, Faith Scott, Julien Trébosc, Florian Voron, Nicolas Patris, Christel Gervais, Danielle Laurencin

Organic Chemistry

Generation of connections between protein sequence space and chemical space to enable a predictive model for biocatalysis

Alexandra Paton, Daniil Boiko, Jonathan Perkins, Nicholas Cemalovic, Thiago Reschützegger, Gabe Gomes, Alison Narayan

Materials Chemistry

One-Pot Synthesis of Core-Shell Au@mSiO2 Nanoparticles for Photothermal Applications

Andrea Montero-Oleas, María Luz Martinez Ricci, Guillermo Pablo Ortiz, Phillippe Trens, Yoann Roupioz, Stéphanie Kodjikian, M. Claudia Marchi, Xavier Cattoën, Sara Bilmes

Inorganic Chemistry

Reversing Lanmodulin’s Metal-binding Sequence in Short Peptides Surprisingly Increases the Lanthanide Affinity: Oops I Reversed it again!

Sophie Marie Gutenthaler-Tietze, Jerome Kretzschmar, Satoru Tsushima, Robin Steudtner, Björn Drobot, Lena Josefine Daumann

Theoretical and Computational Chemistry

Less for More: Enhanced Feedback-aligned Mixed LLMs for Molecule Caption Generation and Fine-Grained NLI Evaluation

Dimitris Gkoumas, Maria Liakata

Theoretical and Computational Chemistry

How Do Microbial Metabolites Interact with Their Protein Targets?

Mario Astigarraga, Andrés Sánchez-Ruiz, Aminata Diop-Aw, Raquel Quintero, Gonzalo Colmenarejo

Earth, Space, and Environmental Chemistry

Toxicity of Haloacetonitrile Mixtures in a Normal Tissue-Derived Human Cell Line: Are they additive, synergistic, or antagonistic?

Thilina Jayawardana, Aaron A. Goodarzi, Ebba U. Kurz, Tatek Temesgen, Susana Y. Kimura

Inorganic Chemistry

Localized Boron Sites in Large Pore Borosilicate Zeolite EMM-59 Determined by Electron Crystallography

Jung Cho, Elina Kapaca, Bin Wang, Ross Mabon, Hilda B Vroman, Xiaodong Zou, Allen W Burton, Tom Willhammar

Biological and Medicinal Chemistry

Fisetin as a Blueprint for Senotherapeutic Agents — Elucidating Geroprotective and Senolytic Properties with Molecular Modeling

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