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1703 Publications visible to you, out of a total of 1703
From spherical stars to disk-like structures: 3D common-envelope evolution of massive binaries beyond inspiral

Abstract

Not specified

Authors: Marco Vetter, Friedrich K. Röpke, Fabian R. N. Schneider, Rüdiger Pakmor, Sebastian T. Ohlmann, Mike Y. M. Lau, Robert Andrassy

Date Published: 1st Nov 2024

Publication Type: Journal

Large-scale ordered magnetic fields generated in mergers of helium white dwarfs

Abstract

Not specified

Authors: Rüdiger Pakmor, Ingrid Pelisoli, Stephen Justham, Abinaya S. Rajamuthukumar, Friedrich K. Röpke, Fabian R. N. Schneider, Selma E. de Mink, Sebastian T. Ohlmann, Philipp Podsiadlowski, Javier Morán-Fraile, Marco Vetter, Robert Andrassy

Date Published: 1st Nov 2024

Publication Type: Journal

Expected insights into Type Ia supernovae from LISA’s gravitational wave observations

Abstract

Not specified

Authors: Valeriya Korol, Riccardo Buscicchio, Ruediger Pakmor, Javier Morán-Fraile, Christopher J. Moore, Selma E. de Mink

Date Published: 1st Nov 2024

Publication Type: Journal

Stripped Helium Star and Compact Object Binaries in Coeval Populations: Predictions Based on Detailed Binary Evolution Models

Abstract (Expand)

Abstract Massive stars mainly form in close binaries, where their mutual interactions can profoundly alter their evolutionary paths. Evolved binaries consisting of a massive OB-type main-sequence star …OB-type main-sequence star with a stripped helium star or a compact companion represent a crucial stage in the evolution toward double compact objects, whose mergers are (potentially) detectable via gravitational waves. The recent detection of X-ray-quiet OB+black hole binaries and OB+stripped helium star binaries has set the stage for discovering more of these systems in the near future. In this work, based on 3670 detailed binary-evolution models and using empirical distributions of initial binary parameters, we compute the expected population of such evolved massive binaries in coeval stellar populations, including stars in star clusters and in galaxies with starburst activities, for ages up to 100 Myr. Our results are vividly illustrated in an animation that shows the evolution of these binaries in the color–magnitude diagram over time. We find that the number of OB+black hole binaries peaks around 10 Myr, and OB+neutron star binaries are most abundant at approximately 20 Myr. Both black holes and neutron stars can potentially be found in populations with ages up to 90 Myr. Additionally, we analyze the properties of such binaries at specific ages. We find that OB+helium stars and OB+black hole binaries are likely to be identifiable as single-lined spectroscopic binaries. Our research serves as a guide for future observational efforts to discover such binaries in young star clusters and starburst environments.

Authors: Chen Wang, Julia Bodensteiner, Xiao-Tian Xu, Selma E. de Mink, Norbert Langer, Eva Laplace, Alejandro Vigna-Gómez, Stephen Justham, Jakub Klencki, Aleksandra Olejak, Ruggero Valli, Abel Schootemeijer

Date Published: 30th Oct 2024

Publication Type: Journal

The accomplices: Heparan sulfates and N-glycans foster SARS-CoV-2 spike:ACE2 receptor binding and virus priming

Abstract (Expand)

Although it is well established that the SARS-CoV-2 spike glycoprotein binds to the host cell ACE2 receptor to initiate infection, far less is known about the tissue tropism and host cell susceptibility …susceptibility to the virus. Differential expression across different cell types of heparan sulfate (HS) proteoglycans, with variably sulfated glycosaminoglycans (GAGs), and their synergistic interactions with host and viral N-glycans may contribute to tissue tropism and host cell susceptibility. Nevertheless, their contribution remains unclear since HS and N-glycans evade experimental characterization. We, therefore, carried out microsecond-long all-atom molecular dynamics simulations, followed by random acceleration molecular dynamics simulations, of the fully glycosylated spike:ACE2 complex with and without highly sulfated GAG chains bound. By considering the model GAGs as surrogates for the highly sulfated HS expressed in lung cells, we identified key cell entry mechanisms of spike SARS-CoV-2. We find that HS promotes structural and energetic stabilization of the active conformation of the spike receptor-binding domain (RBD) and reorientation of ACE2 toward the N-terminal domain in the same spike subunit as the RBD. Spike and ACE2 N-glycans exert synergistic effects, promoting better packing, strengthening the protein:protein interaction, and prolonging the residence time of the complex. ACE2 and HS binding trigger rearrangement of the S2’ functional protease cleavage site through allosteric interdomain communication. These results thus show that HS has a multifaceted role in facilitating SARS-CoV-2 infection, and they provide a mechanistic basis for the development of GAG derivatives with anti-SARS-CoV-2 potential.

Authors: Giulia Paiardi, Matheus Ferraz, Marco Rusnati, Rebecca C. Wade

Date Published: 22nd Oct 2024

Publication Type: Journal

Multiresolution molecular dynamics simulations reveal the interplay between conformational variability and functional interactions in membrane-bound cytochrome 2B4

Abstract (Expand)

Cytochrome P450 2B4 (CYP 2B4) is one of the best characterized CYPs and serves as a key model system for understanding the mechanisms of microsomal class II CYPs, which metabolize most known drugs. The …n drugs. The highly flexible nature of CYP 2B4 is apparent from crystal structures that show the active site with either a wide open or a closed heme binding cavity. Here, we investigated the conformational ensemble of the full-length CYP 2B4 in a phospholipid bilayer, using multiresolution molecular dynamics (MD) simulations. Coarse-grained MD simulations revealed two predominant orientations of CYP 2B4's globular domain with respect to the bilayer. Their refinement by atomistic resolution MD showed adaptation of the enzyme's interaction with the lipid bilayer, leading to open configurations that facilitate ligand access to the heme binding cavity. CAVER analysis of enzyme tunnels, AquaDuct analysis of water routes, and Random Acceleration Molecular Dynamics simulations of ligand dissociation support the conformation-dependent passage of molecules between the active site and the protein surroundings. Furthermore, simulation of the re-entry of the inhibitor bifonazole into the open conformation of CYP 2B4 resulted in binding at a transient hydrophobic pocket within the active site cavity that may play a role in substrate binding or allosteric regulation. Together, these results show how the open conformation of CYP 2B4 facilitates binding of substrates from and release of products to the membrane, whereas the closed conformation prolongs the residence time of substrates or inhibitors and selectively allows the passage of smaller reactants via the solvent and water channels.

Authors: Sungho Bosco Han, Jonathan Teuffel, Goutam Mukherjee, Rebecca C. Wade

Date Published: 1st Oct 2024

Publication Type: Journal

Multiresolution molecular dynamics simulations reveal the interplay between conformational variability and functional interactions in membrane‐bound cytochrome P450 2B4

Abstract (Expand)

Abstract Cytochrome P450 2B4 (CYP 2B4) is one of the best‐characterized CYPs and serves as a key model system for understanding the mechanisms of microsomal class II CYPs, which metabolize most known …hich metabolize most known drugs. The highly flexible nature of CYP 2B4 is apparent from crystal structures that show the active site with either a wide open or a closed heme binding cavity. Here, we investigated the conformational ensemble of the full‐length CYP 2B4 in a phospholipid bilayer, using multiresolution molecular dynamics (MD) simulations. Coarse‐grained MD simulations revealed two predominant orientations of CYP 2B4's globular domain with respect to the bilayer. Their refinement by atomistic resolution MD showed adaptation of the enzyme's interaction with the lipid bilayer, leading to open configurations that facilitate ligand access to the heme binding cavity. CAVER analysis of enzyme tunnels, AquaDuct analysis of water routes, and Random Acceleration Molecular Dynamics simulations of ligand dissociation support the conformation‐dependent passage of molecules between the active site and the protein surroundings. Furthermore, simulation of the re‐entry of the inhibitor bifonazole into the open conformation of CYP 2B4 resulted in binding at a transient hydrophobic pocket within the active site cavity that may play a role in substrate binding or allosteric regulation. Together, these results show how the open conformation of CYP 2B4 facilitates the binding of substrates from and release of products to the membrane, whereas the closed conformation prolongs the residence time of substrates or inhibitors and selectively allows the passage of smaller reactants via the solvent and water channels.

Authors: Sungho Bosco Han, Jonathan Teuffel, Goutam Mukherjee, Rebecca C. Wade

Date Published: 1st Oct 2024

Publication Type: Journal

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