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Simone Aureli

Met Office

11H指数
39论文数
459被引数
收录论文 19
发表时间
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Cross-talk of filter gate and lower helices drives polymodal regulation and disease in TREK channels滤器门与下部螺旋的串扰驱动TREK通道的多模式调节和疾病
errNature Communications
IF15.7
err2026-09-22
err0
errOAAI
errBerke Türkaydin; Valerio Rizzi; Chaimae Benkerdagh; Simon Ghysbrecht; Simone Aureli; Thomas Baukrowitz; Marcus Schewe; Francesco Luigi Gervasio; Han Sun
err分享
err收藏
Meso-Soup: A community approach to building a computational description of the biological mesoscaleMeso-Soup：一种构建生物介观尺度计算描述的社区方法
errBiophysical Journal
IF3.1
err2026-09-01
err0
PREAI
errHarris, Sarah Anne; Lattanzi, Gianluca; Rosa, Angelo; Everaers, Ralf; Papoian, Garegin; Vidal, Adria; Brown, Chelsea; Liverpool, Tanniemola; Pasos-Trejo, Aldo; Sadeghi, Mohsen; Khalid, Syma; Ramanathan, Arvind; Henrich, Oliver; Dougan, Lorna; Freyberg, Zachary; Pezeshkian, Weria; Sept, David; Geiger, Beatrice; Beccaria, Riccardo; Beales, Paul; Covino, Roberto; Cocking, Ryan; Castelli, Matteo; Kundu, Sumanta; Aureli, Simone; Breoni, Davide; Mazza, Fabio; Paternoster, Costanza; Morand, Jules; Micheloni, Manuel; Cordoni, Francesco; Beaules, Lea; van der Hoek, Pieter; Sillano, Pietro; Coronas, Luis Enrique; Coshic, Kush; Petrolli, Lorenzo; Trovato, Antonio; Karttunen, Mikko; Bartocci, Alessio; Inverardi, Giovanni Novi; Carnovale, Francesco
err分享
err收藏
A Transferable and Robust Computational Framework for Class A GPCR Activation Free Energies一种适用于类A GPCR激活自由能的可转移且稳健的计算框架
errThe Journal of Physical Chemistry Letters
IF0
err2026-03-03
err0
errOAAI
errSimone Aureli; Nicola Piasentin; Thorben Fröhlking; Valerio Rizzi; Francesco Luigi Gervasio
err分享
err收藏
The Arch from the Stones: Understanding Protein Folding Energy Landscapes via Bioinspired Collective Variables从石头到拱门：通过仿生集体变量理解蛋白质折叠能量景观
errJOURNAL OF PHYSICAL CHEMISTRY LETTERS
IF4.6
err2025-09-01
err0
errOAAI
errRizzi, Valerio; Heritier, Margaux; Piasentin, Nicola; Aureli, Simone; Gervasio, Francesco Luigi
err分享
err收藏
Learning committor-consistent collective variables学习委派者一致的集体变量
errNature Computational Science
IF18.3
err2025-07-22
err0
PREAI
errThorben Fröhlking; Simone Aureli; Francesco Luigi Gervasio
err分享
err收藏
PLUMED Tutorials: A collaborative, community-driven learning ecosystemPLUMED教程: 一个协作的，社区驱动的学习生态系统
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-03-07
err1
PREAI
errTribello, Gareth A.; Bonomi, Massimiliano; Bussi, Giovanni; Camilloni, Carlo; Armstrong, Blake I.; Arsiccio, Andrea; Aureli, Simone; Ballabio, Federico; Bernetti, Mattia; Bonati, Luigi; Brookes, Samuel G. H.; Brotzakis, Z. Faidon; Capelli, Riccardo; Ceriotti, Michele; Chan, Kam-Tung; Cossio, Pilar; Dasetty, Siva; Donadio, Davide; Ensing, Bernd; Ferguson, Andrew L.; Fraux, Guillaume; Gale, Julian D.; Gervasio, Francesco Luigi; Giorgino, Toni; Herringer, Nicholas S. M.; Hocky, Glen M.; Hoff, Samuel E.; Invernizzi, Michele; Languin-Cattoen, Olivier; Leone, Vanessa; Limongelli, Vittorio; Lopez-Acevedo, Olga; Marinelli, Fabrizio; Febrer Martinez, Pedro; Masetti, Matteo; Mehdi, Shams; Michaelides, Angelos; Murtada, Mhd Hussein; Parrinello, Michele; Piaggi, Pablo M.; Pietropaolo, Adriana; Pietrucci, Fabio; Pipolo, Silvio; Pritchard, Claire; Raiteri, Paolo; Raniolo, Stefano; Rapetti, Daniele; Rizzi, Valerio; Rydzewski, Jakub; Salvalaglio, Matteo; Schran, Christoph; Seal, Aniruddha; Shayesteh Zadeh, Armin; Silva, Tomas F. D.; Spiwok, Vojtech; Stirnemann, Guillaume; Sucerquia, Daniel; Tiwary, Pratyush; Valsson, Omar; Vendruscolo, Michele; Voth, Gregory A.; White, Andrew D.; Wu, Jiangbo
err分享
err收藏
Host-Guest Binding Free Energies a la Carte: An Automated OneOPES Protocol
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-11-14
err2
errOAAI
errMartinez, Pedro Febrer; Rizzi, Valerio; Aureli, Simone; Gervasio, Francesco Luigi
err分享
err收藏
Investigating Ligand-Mediated Conformational Dynamics of Pre-miR21: A Machine-Learning-Aided Enhanced Sampling Study
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-11-11
err0
errOAAI
errAureli, Simone; Bellina, Francesco; Rizzi, Valerio; Gervasio, Francesco Luigi
err分享
err收藏
DeepLNE plus plus leveraging knowledge distillation for accelerated multi-state path-like collective variables
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-09-16
err0
errOAAI
errFrohlking, Thorben; Rizzi, Valerio; Aureli, Simone; Gervasio, Francesco Luigi
err分享
err收藏
Structural basis of connexin-36 gap junction channel inhibition
errCELL DISCOVERY
IF12.5
err2024-06-18
err3
errOAAI
errDing, Xinyue; Aureli, Simone; Vaithia, Anand; Lavriha, Pia; Schuster, Dina; Khanppnavar, Basavraj; Li, Xiaodan; Blum, Thorsten B.; Picotti, Paola; Gervasio, Francesco L.; Korkhov, Volodymyr M.
err分享
err收藏
Conformational plasticity and allosteric communication networks explain Shelterin protein TPP1 binding to human telomerase
errCOMMUNICATIONS CHEMISTRY
IF6.2
err2023-11-07
err3
errOAAI
errAureli, Simone; Cardenas, Vince Bart; Raniolo, Stefano; Limongelli, Vittorio
err分享
err收藏
OneOPES, a Combined Enhanced Sampling Method to Rule Them AllOneOPES，一种组合的增强采样方法来对它们进行规则
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-08-21
err14
errOAAI
errRizzi, Valerio; Aureli, Simone; Ansari, Narjes; Gervasio, Francesco Luigi
err分享
err收藏
Subcellular location defines GPCR signal transduction
errSCIENCE ADVANCES
IF12.5
err2023-04-21
err23
errOAAI
errRadoux-Mergault, Arthur; Oberhauser, Lucie; Aureli, Simone; Gervasio, Francesco Luigi; Stoeber, Miriam
err分享
err收藏
Open Binding Pose Metadynamics: An Effective Approach for the Ranking of Protein-Ligand Binding Poses
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2022-11-19
err17
errOAAI
errLukauskis, Dominykas; Samways, Marley L.; Aureli, Simone; Cossins, Benjamin P.; Taylor, Richard D.; Gervasio, Francesco Luigi
err分享
err收藏
Phosphorylation of FAM134C by CK2 controls starvation-induced ER-phagy
errSCIENCE ADVANCES
IF12.5
err2022-09-02
err18
errOAAI
errDi Lorenzo, Giorgia; Iavarone, Francescopaolo; Maddaluno, Marianna; Belen Plata-Gomez, Ana; Aureli, Simone; Meza, Camila Paz Quezada; Cinque, Laura; Palma, Alessandro; Reggio, Alessio; Cirillo, Carmine; Sacco, Francesca; Stolz, Alexandra; Napolitano, Gennaro; Marin, Oriano; Pinna, Lorenzo A.; Ruzzene, Maria; Limongelli, Vittorio; Efeyan, Alejo; Grumati, Paolo; Settembre, Carmine
err分享
err收藏
Drug Repurposing on G Protein-Coupled Receptors Using a Computational Profiling Approach
errFRONTIERS IN MOLECULAR BIOSCIENCES
IF4
err2021-05-07
err6
errOAAI
errde Felice, Alessandra; Aureli, Simone; Limongelli, Vittorio
err分享
err收藏
How Many Antimicrobial Peptide Molecules Kill a Bacterium? The Case of PMAP-23
errACS CHEMICAL BIOLOGY
IF3.8
err2014-07-30
err112
errOAAI
errRoversi, Daniela; Luca, Vincenzo; Aureli, Simone; Park, Yoonkyung; Mangoni, Maria Luisa; Stella, Lorenzo
err分享
err收藏
How Many AMP Molecules Kill a Bacterium? Spectroscopic Determination of PMAP-23 Binding to E. Coli
errBIOPHYSICAL JOURNAL
IF3.1
err2014-01-01
err3
errOAAI
errRoversi, Daniela; Luca, Vincenzo; Aureli, Simone; Park, Yoonkyung; Mangoni, Maria Luisa; Stella, Lorenzo
err分享
err收藏
Enhanced Sampling and Tailored Collective Variables Yield Reproducible Free Energy Landscapes of Beta-1 Adrenergic Receptor Activation增强采样和定制集体变量可获得可再现的β-1肾上腺素能受体激活自由能景观
errJournal of Chemical Theory and Computation
IF5.5
err
err0
errOAAI
errSimone Aureli; Valerio Rizzi; Nicola Piasentin; Francesco Luigi Gervasio
err分享
err收藏

研究方向

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合作学者
合作期刊
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Michele Parrinello
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H 指数: 114 · 论文数: 988
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H 指数: 84 · 论文数: 399
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Lorenzo A. Pinna
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