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Property Prediction of Bio-Derived Block Copolymer Thermoplastic Elastomers Using Graph Kernel Methods.
Angew Chem Int Ed Engl
January 2025
Department of Engineering Science, University of Oxford, Parks Road, Oxford, OX1 3PJ, UK.
Increasing the diversity of bio-based polymers is needed to address the combined problems of plastic pollution and greenhouse gas emissions. The magnitude of the problems necessitates rapid discovery of new materials; however, identification of appropriate chemistries maybe slow using current iterative methods. Machine learning (ML) methods could significantly expedite new material discovery and property identification.
View Article and Find Full Text PDFStereospecific syn-dichlorination of allylic amines enabled by identification of a superior stereo-directing group.
Commun Chem
November 2024
Department of Chemistry, Gwangju Institute of Science and Technology, Gwangju, Republic of Korea.
Alteration of a well-established reaction mechanism for access to different molecular structures is an inherently intriguing research subject. In that context, syn-stereospecific alkene dihalogenation draws attention as a long-standing problem in synthetic organic chemistry. The simplest approach would be the incorporation of an additional stereo-inverting step within the traditional anti-dihalogenation process.
View Article and Find Full Text PDFStereospecific radical coupling with a non-natural photodecarboxylase.
Nature
October 2024
Department of Industrial Chemistry 'Toso Montanari', University of Bologna, Bologna, Italy.
Photoenzymes are light-powered biocatalysts that typically rely on the excitation of cofactors or unnatural amino acids for their catalytic activities. A notable natural example is the fatty acid photodecarboxylase, which uses light energy to convert aliphatic carboxylic acids to achiral hydrocarbons. Here we report a method for the design of a non-natural photodecarboxylase based on the excitation of enzyme-bound catalytic intermediates, rather than reliance on cofactor excitation.
View Article and Find Full Text PDFARCIMBOLDO at low resolution: Verification for coiled coils and globular proteins.
Protein Sci
September 2024
Instituto de Biología Molecular de Barcelona (IBMB-CSIC), Barcelona Science Park, Barcelona, Spain.
Crystallography at low resolution must determine the atomic model from less experimental observations, which is challenging in the absence of a model. In addition, model bias is more severe when independent experimental data are scarce. Our methods solve the phase problem by combining the location of accurate model fragments using Phaser with density modification and interpretation of the resulting maps using SHELXE.
View Article and Find Full Text PDFStructural regression modelling of peptide based drug delivery vectors for targeted anti-cancer therapy.
Drug Deliv Transl Res
August 2024
Department of Biosciences and Bioengineering, Indian Institute of Technology Guwahati, Guwahati, 781039, Assam, India.
Drug resistance in cancer poses a serious challenge in finding an effective remedy for cancer patients, because of the multitude of contributing factors influencing this complex phenomenon. One way to counter this problem is using a more targeted and dose-limiting approach for drug delivery, rather than relying on conventional therapies that exhibit multiple pernicious side-effects. Stability and specificity have traditionally been the core issues of peptide-based delivery vectors.
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