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Quantum refinement (QR) is an approach in which the empirical restraints used in standard structural refinement to ensure that the details of the structure, e.g. bond lengths and angles, make chemical sense are replaced by more accurate quantum mechanical calculations for a small but interesting part of the structure. QR has previously been used for X-ray and neutron crystallography, cryogenic
We present an updated characterization of the planetary system orbiting the nearby M2 dwarf GJ 3090 (TOI-177; d=22 pc), based on new high-precision radial velocity (RV) observations from NIRPS and HARPS. With an orbital period of 2.85 d, the transiting sub-Neptune GJ 3090 b has a mass we refine to 4.52 ± 0.47 M>, which, combined with our derived radius of 2.18 ± 0.06 R2, yields a density of 2.40-0
The intense stellar irradiation of ultra-hot Jupiters results in some of the most extreme atmospheric environments in the planetary regime. On their daysides, temperatures can be sufficiently high for key atmospheric constituents to thermally dissociate into simpler molecular species and atoms. This dissociation drastically changes the atmospheric opacities and, in turn, critically alters the temp
Context. The Near InfraRed Planet Searcher (NIRPS) joined HARPS on the 3.6-m ESO telescope at La Silla Observatory in April 2023, dedicating part of its Guaranteed Time Observations (GTO) program to the radial velocity follow-up of TESS planet candidates to confirm and characterize transiting planets around M dwarfs. Aims. We present the “Sub-Neptunes” subprogram of the NIRPS-GTO, aimed at investi
Molecular mechanics combined with Poisson-Boltzmann or generalized Born and solvent-accessible area solvation energies (MM/PBSA and MM/GBSA) are popular methods to estimate the free energy for the binding of small molecules to biomacromolecules. However, the estimation of the entropy has been problematic and time-consuming. Traditionally, normal-mode analysis has been used to estimate the entropy,
Aggregation is a common phenomenon in the field of protein therapeutics and can lead to function loss or immunogenic patient responses. Two strategies are currently used to reduce aggregation: (1) finding a suitable formulation, which is labor-intensive and requires large protein quantities, or (2) engineering the protein, which requires extensive knowledge about the protein aggregation pathway. W
Measurements of event-by-event fluctuations of charged-particle multiplicities in Pb–Pb collisions at sNN = 2.76 TeV using the ALICE detector at the CERN Large Hadron Collider (LHC) are presented in the pseudorapidity range | η| < 0.8 and transverse momentum 0.2 < pT< 2.0 GeV/c. The amplitude of the fluctuations is expressed in terms of the variance normalized by the mean of the multiplicity distr
This Letter presents the first experimental evidence of the attractive strong interaction between a proton and a φ meson. The result is obtained from two-particle correlations of combined p-φ p¯-φ pairs measured in high-multiplicity pp collisions at s=13 TeV by the ALICE Collaboration. The spin-averaged scattering length and effective range of the p-φ interaction are extracted from the fully corre
Triosephosphate isomerase (TIM) is a key enzyme in glycolysis that catalyses the interconversion of glyceraldehyde 3-phosphate and dihydroxy-acetone phosphate. This simple reaction involves the shuttling of protons mediated by protolysable side chains. The catalytic power of TIM is thought to stem from its ability to facilitate the deprotonation of a carbon next to a carbonyl group to generate an
Quantum refinement has repeatedly been shown to be a powerful approach to interpret and improve macromolecular crystal structures, allowing for the discrimination between different interpretations of the structure, regarding the protonation states or the nature of bound ligands, for example. In this method, the empirical restraints, used to supplement the crystallographic raw data in standard crys
Recent theoretical explanations for how hydrodynamic-like flow can build up quickly in small collision systems (hydrodynamization) has led to a microscopic picture of flow building up in a gluon-dominated phase before chemical equilibrium between quarks and gluons has been attained. The goal of this contribution to Offshell-2021 is to explore consequence of assuming a long-lived gluon-dominated ph
We investigate the possibility of erosion of planetesimals in a protoplanetary disk. We use theory and direct numerical simulations (lattice Boltzmann method) to calculate the erosion of large - much larger than the mean-free path of gas molecules - bodies of different shapes in flows. We find that erosion follows a universal power law in time, at intermediate times, independent of the Reynolds nu
A novel search for exotic decays of the Higgs boson into pairs of long-lived neutral particles, each decaying into a bottom quark pair, is performed using 139 fb−1 of s = 13 TeV proton-proton collision data collected with the ATLAS detector at the LHC. Events consistent with the production of a Higgs boson in association with a leptonically decaying Z boson are analysed. Long-lived particle (LLP)
A measurement of prompt photon-pair production in proton-proton collisions at s = 13 TeV is presented. The data were recorded by the ATLAS detector at the LHC with an integrated luminosity of 139 fb−1. Events with two photons in the well-instrumented region of the detector are selected. The photons are required to be isolated and have a transverse momentum of pT,γ1(2)> 40 (30) GeV for the leading
We report on the inclusive J / ψ production cross section measured at the CERN Large Hadron Collider in proton–proton collisions at a center-of-mass energy s=13 TeV. The J / ψ mesons are reconstructed in the e +e - decay channel and the measurements are performed at midrapidity (| y| < 0.9) in the transverse-momentum interval 0 < pT< 40 GeV/c, using a minimum-bias data sample corresponding to an i
Spontaneous magnetic alignment is the simplest known directional response to the geomagnetic field that animals perform. Magnetic alignment is not a goal directed response and its relevance in the context of orientation and navigation has received little attention. Migratory songbirds, long-standing model organisms for studying magnetosensation, have recently been reported to align their body with
Recent pT-integrated cross-section measurements of the ground-state charm mesons and baryons, D0, D+, Ds+, Λc+, and Ξc0, are used to evaluate the charm fragmentation fractions and production cross section per unit of rapidity at midrapidity (|y|
