Helicity Synchronization-Induced Kinetic Stabilization against Helix Inversion in Stapled Peptides: Effects of 310/α Block Sequence and Double-Stapling Topology

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• Chemistry & materials/Molecular & computational chemistrySep 23, 2026

  Direct Visualization of a Hydroperoxy Intermediate in Fluorescent Protein Chromophore Maturation in PAmCherry1

  Collectively, these results support a hydroperoxy intermediate as a key species in oxidative chromophore maturation, which is stabilized in non-photoactivated PAmCherry1.

  Hanifa BiBi, Leonie De Vrieze, Elke De Zitter and 25 more — Journal of the American Chemical Society

  Peer-reviewed journalClaims a big step

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• Chemistry & materials/Molecular & computational chemistrySep 23, 2026

  MolExplain: An Interactive Tool for Explainable Molecular Property Prediction

  MolExplain addresses this gap by combining property prediction with sub-structure level visual explainability in an interactive web interface.

  Pirm Dhararag, Dylan Cashman — arXiv

  PreprintReal-world use

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• Chemistry & materials/Molecular & computational chemistrySep 23, 2026

  Near Chemical Accuracy From Size-Consistent Pad\'e Resummed M{\o}ller-Plesset Perturbation Theory

  We find that damping the third-order same-spin contribution leads to substantially increased accuracy, with the resulting same-spin damped orbital Pad\'e resummed (SSD-OPMP3) approach attaining near-chemical accuracy (mean absolute error $\sim$ 1 kcal/mol) for total atomization energies of non-multireference molecules in the W4-17 dataset against the gold standard CCSD(T) method.

  Kyle Bystrom, Timothy C. Berkelbach, Diptarka Hait — arXiv

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• Chemistry & materials/Molecular & computational chemistrySep 23, 2026

  Continuous perception and adaptive metrics for scalable structure refinement

  We present a geometry-refinement workflow that adapts to the cost of an energy--gradient evaluation and the reliability of molecular topology.

  Vincenzo Barone — arXiv

  Preprint

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• Chemistry & materials/Molecular & computational chemistrySep 23, 2026

  Mass-Scaling of Quantum Tunnelling in Hydrogen Bonds: Analytical Model and Comparison with Multidimensional Potentials

  Comparison with multidimensional reaction-space calculations for the formic acid dimer shows that this scaling persists in fully coupled 3D and 5D quantum models, yielding an empirical relation $\ln (\Delta E)=-1.75\sqrt{{\mu }_{eff}}+2.60$.

  Krishna Kingkar Pathak — arXiv

  Preprint with a published version

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