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[기본] Science First Release Notification for 16 May 2024

사단법인과학키움 2024.05.17 10:59 조회 12
Brought to you by Science Careers First ReleaseAccepted papers posted online prior to journal publication Research ArticleAlphaFold2 structures guide prospective ligand discoveryBy JIANKUN LYU, NICHOLAS KAPOLKA, ET AL.  |  16 MAY 2024AlphaFold2 (AF2) models have had wide impact, but they have had mixed success in retrospective ligand recognition. We prospectively docked large libraries against unrefined AF2 models of the σ2 and 5-HT2A receptors, testing hundreds of new molecules and comparing results to docking against the experimental structures. Hit rates were high and similar for the experimental and the AF2 structures, as were affinities. The success of docking against the AF2 models was achieved despite differences in orthosteric residue conformations versus the experimental structures. Determination of the cryo-electron microscopy structure for one of the more potent 5HT2A ligands from the AF2 docking revealed residue accommodations that resembled the AF2 prediction. AF2 models may sample conformations that differ from experimental structures but remain low energy and relevant for ligand discovery, extending the domain of structure-based ligand discovery. Read more Research ArticleAn AAV capsid reprogrammed to bind human transferrin receptor mediates brain-wide gene deliveryBy QIN HUANG, KEN Y. CHAN, ET AL.  |  16 MAY 2024Developing vehicles that efficiently deliver genes throughout the human central nervous system (CNS) will broaden the range of treatable genetic diseases. We engineered an adeno-associated virus (AAV) capsid, BI-hTFR1, that binds human transferrin receptor (TfR1), a protein expressed on the blood-brain barrier (BBB). BI-hTFR1 was actively transported across human brain endothelial cells and, relative to AAV9, provided 40–50 times greater reporter expression in the CNS of human TFRC knock-in mice. The enhanced tropism was CNS-specific and absent in wild type mice. When used to deliver GBA1 , mutations of which cause Gaucher disease and are linked to Parkinson’s disease, BI-hTFR1 substantially increased brain and cerebrospinal fluid glucocerebrosidase activity compared to AAV9. These findings establish BI-hTFR1 as a potential vector for human CNS gene therapy. Read more Research ArticleQuantum interference in atom-exchange reactionsBy YI-XIANG LIU, LINGBANG ZHU, ET AL.  |  16 MAY 2024Chemical reactions, where bonds break and form, are highly dynamic quantum processes. A fundamental question is whether coherence can be preserved in chemical reactions and then harnessed to generate entangled products. Here we investigated this question by studying the 2KRb → K2 + Rb2 reaction at 500 nK, focusing on the nuclear spin degrees of freedom. We prepared the initial nuclear spins in KRb in an entangled state by lowering the magnetic field to where the spin-spin interaction dominates and characterized the preserved coherence in nuclear spin wavefunction after the reaction. We observed an interference pattern that is consistent with full coherence at the end of the reaction, suggesting that entanglement prepared within the reactants could be redistributed through the atom-exchange process. Read more Sign up for ScienceAdviserScience’s free daily newsletter delivers exclusive reporting and analysis as well as the latest science news, commentary, and research. Sign up to delve deeper into what matters most in Science and science. Sign up JournalsScienceScience AdvancesScience ImmunologyScience RoboticsScience SignalingScience Translational Medicine Useful linksNewsCareersCommentaryPodcastWebinarsPrizes and Awards HelpAccess & SubscriptionsReprints & PermissionsContact UsFollow us This email was sent to: yongksung1@daum.netTo stop receiving Science First Release Notification, you can update your preferences or unsubscribe here.American Association for the Advancement of Science
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