Improvement of the Gaussian Electrostatic Model by Separate Fitting of Coulomb and Exchange-Repulsion Densities and Implementation of a new Dispersion term

The description of each separable contribution of the intermolecular interaction is a useful approach to develop polarizable force fields (polFF). The Gaussian Electrostatic Model (GEM) is based on this approach, coupled with the use of density fitting techniques. In this work, we present the implementation and testing of two improvements of GEM: the Coulomb and Exchange-Repulsion energies are now computed with separate frozen molecular densities, and a new dispersion formulation inspired by the SIBFA polFF, which has been implemented to describe the dispersion and charge–transfer interactions. Thanks to the combination of GEM characteristics and these new features, we demonstrate a better agreement of the computed structural and condensed properties for water with experimental results, as well as binding energies in the gas phase with the ab initio reference compared with the previous GEM* potential. This work provides further improvements to GEM and the items that remain to be improved, and the importance of the accurate reproduction for each separate contribution.

Accurate dust temperature determination in a z = 7.13 galaxy

We report ALMA Band 9 continuum observations of the normal, dusty star-forming galaxy A1689-zD1 at z = 7.13, resulting in a ∼4.6 σ detection at 702 GHz. For the first time these observations probe the far-infrared (FIR) spectrum shortward of the emission peak of a galaxy in the Epoch of Reionization (EoR). Together with ancillary data from earlier works, we derive the dust temperature, Td, and mass, Md, of A1689-zD1 using both traditional modified blackbody spectral energy density fitting, and a new method that relies only on the [C ii] 158 μm line and underlying continuum data. The two methods give $T_{\rm d} = (42^{+13}_{-7}, 40^{+13}_{-7}$) K, and $M_{\rm d} = (1.7^{+1.3}_{-0.7}, 2.0^{+1.8}_{-1.0})\, \times {}\, 10^{7} \, M_{\odot }$. Band 9 observations improve the accuracy of the dust temperature (mass) estimate by ∼50 per cent (6 times). The derived temperatures confirm the reported increasing Td-redshift trend between z = 0 and 8; the dust mass is consistent with a supernova origin. Although A1689-zD1 is a normal UV-selected galaxy, our results, implying that ∼85 per cent of its star formation rate is obscured, underline the non-negligible effects of dust in EoR galaxies.

TEMPy2: a Python library with improved 3D electron microscopy density-fitting and validation workflows

Structural determination of molecular complexes by cryo-EM requires large, often complex processing of the image data that are initially obtained. Here, TEMPy2, an update of the TEMPy package to process, optimize and assess cryo-EM maps and the structures fitted to them, is described. New optimization routines, comprehensive automated checks and workflows to perform these tasks are described.