Quentin Delobelle, Théo Jaffrelot Inizan, Olivier Adjoua, Louis Lagardère, Frédéric Célerse, Vincent Maréchal, Jean-Philip Piquemal
{"title":"Front Cover: High-Resolution Molecular-Dynamics Simulations of the Pyruvate Kinase Muscle Isoform 1 and 2 (PKM1/2) (Chem. Eur. J. 20/2025)","authors":"Quentin Delobelle, Théo Jaffrelot Inizan, Olivier Adjoua, Louis Lagardère, Frédéric Célerse, Vincent Maréchal, Jean-Philip Piquemal","doi":"10.1002/chem.202582001","DOIUrl":null,"url":null,"abstract":"<p><b>Using GPU-accelerated molecular dynamics</b>, V. Maréchal, J.-P. Piquemal and co-workers have modeled the structural dynamics of the PKM2 and PKM1 enzymes. Performing over 6 μs of simulation with the AMOEBA polarizable force field, they identified key structural properties of the proteins binding sites and determined new cryptic pockets for potential antiviral/antitumoral further designs. More information can be found in their Research Article (DOI: 10.1002/chem.202402534).\n <figure>\n <div><picture>\n <source></source></picture><p></p>\n </div>\n </figure>\n </p>","PeriodicalId":144,"journal":{"name":"Chemistry - A European Journal","volume":"31 20","pages":""},"PeriodicalIF":3.7000,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/chem.202582001","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemistry - A European Journal","FirstCategoryId":"92","ListUrlMain":"https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202582001","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Using GPU-accelerated molecular dynamics, V. Maréchal, J.-P. Piquemal and co-workers have modeled the structural dynamics of the PKM2 and PKM1 enzymes. Performing over 6 μs of simulation with the AMOEBA polarizable force field, they identified key structural properties of the proteins binding sites and determined new cryptic pockets for potential antiviral/antitumoral further designs. More information can be found in their Research Article (DOI: 10.1002/chem.202402534).
期刊介绍：
Chemistry—A European Journal is a truly international journal with top quality contributions (2018 ISI Impact Factor: 5.16). It publishes a wide range of outstanding Reviews, Minireviews, Concepts, Full Papers, and Communications from all areas of chemistry and related fields.
Based in Europe Chemistry—A European Journal provides an excellent platform for increasing the visibility of European chemistry as well as for featuring the best research from authors from around the world.
All manuscripts are peer-reviewed, and electronic processing ensures accurate reproduction of text and data, plus short publication times.
The Concepts section provides nonspecialist readers with a useful conceptual guide to unfamiliar areas and experts with new angles on familiar problems.
Chemistry—A European Journal is published on behalf of ChemPubSoc Europe, a group of 16 national chemical societies from within Europe, and supported by the Asian Chemical Editorial Societies. The ChemPubSoc Europe family comprises: Angewandte Chemie, Chemistry—A European Journal, European Journal of Organic Chemistry, European Journal of Inorganic Chemistry, ChemPhysChem, ChemBioChem, ChemMedChem, ChemCatChem, ChemSusChem, ChemPlusChem, ChemElectroChem, and ChemistryOpen.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
