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Sereina Riniker

swiss federal institutes of technology domain

40H指数
225论文数
9.0K被引数
收录论文 110
发表时间
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Biomolecular Multiscale Simulation (BMS25) Dataset to Train Neural Network Potentials for QM/MM Settings with Electrostatic Embedding生物分子多尺度模拟（BMS25）数据集用于训练静电嵌入的QM/MM设置下的神经网络势能
errScientific Data
IF6.9
err2026-08-26
err0
errOAAI
errMoritz Thürlemann; Felix Pultar; Igor Gordiy; Sereina Riniker
err分享
err收藏
Multiscale Neural Network Potential with Anisotropic Message Passing for the Fast and Accurate Simulation of Protein Dynamics and Enzymatic Reactions多尺度神经网络势能结合各向异性信息传递，用于蛋白质动力学和酶促反应的快速精确模拟
errJournal of the American Chemical Society
IF15.6
err2026-07-01
err0
errOAAI
errMoritz Thürlemann; Felix Pultar; Igor Gordiy; Enrico Ruijsenaars; Sereina Riniker
err分享
err收藏
Leveraging the Potential of Machine-Learning Interatomic Potentials for QM/MM Simulations利用机器学习原子间势能进行QM/MM模拟
errCHIMIA
IF1.6
err2026-05-01
err1
PREAI
errKuhn, Antonia S.; Gordiy, Igor; Pultar, Felix; Riniker, Sereina
err分享
err收藏
Torsion angular bin strings: algorithmic update and additional validation扭转角分箱字符串：算法更新与额外验证
errJournal of Cheminformatics
IF5.7
err2026-04-13
err0
errOAAI
errJessica Braun; Djahan Lamei; Philippe H. Hünenberger; Gregory A. Landrum; Sereina Riniker
err分享
err收藏
Structures of ALG3/9/12 reveal the assembly logic of the N-glycan oligomannose coreALG3/9/12的结构揭示了N-糖苷寡甘露糖核心的组装逻辑
errNature Chemical Biology
IF13.7
err2026-03-10
err0
errOAAI
errJ. Andrew N. Alexander; Shu-Yu Chen; Somnath Mukherjee; Mario de Capitani; Rossitza N. Irobalieva; Lorenzo Rossi; Parth Agrawal; Julia Kowal; Matheus A. Meirelles; Markus Aebi; Jean-Louis Reymond; Anthony A. Kossiakoff; Sereina Riniker; Kaspar P. Locher
err分享
err收藏
Machine learning, docking, or physics for structure prediction of ligand-induced ternary complexes
errCurrent Opinion in Structural Biology
IF7
err2026-01-30
err0
errOAAI
errRiccardo Solazzo; Shu-Yu Chen; Sereina Riniker
err分享
err收藏
Mutanobactin D from the Human Microbiome: Chemistry; Biology; and Molecular Dynamics Studies源自人类微生物组的Mutanobactin D：化学、生物学及分子动力学研究
errJournal of the American Chemical Society
IF15.6
err2025-11-13
err0
PREAI
errPatricia Brandl; Lukas Lüthy; Felix Pultar; Moritz E. Hansen; Nicola Jelmini; Justin Faris; Samuel O. Yasmin; Anna S. Kamenik; René Arnold; Marc-Olivier Ebert; Susanne Wolfrum; R. Scott Lokey; Sereina Riniker; Erick M. Carreira
err分享
err收藏
Transferring Knowledge from MM to QM: A Graph Neural Network-Based Implicit Solvent Model for Small Organic Molecules从MM到QM的知识迁移：一种基于图神经网络的小分子有机物隐式溶剂模型
errJournal of Chemical Theory and Computation
IF5.5
err2025-07-28
err0
errOAAI
errPaul Katzberger; Felix Pultar; Sereina Riniker
err分享
err收藏
Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network-Based Implicit Solvent Model基于图神经网络隐式溶剂模型的有机溶剂中小分子构象集合的快速获取
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2025-04-10
err0
errOAAI
errKatzberger, Paul; Hauswirth, Lea M.; Kuhn, Antonia S.; Landrum, Gregory A.; Riniker, Sereina
err分享
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Probing the Stability of a β-Hairpin Scaffold after Desolvation (vol 15, pg 5041, 2024)探究脱溶剂化后β-发夹骨架的稳定性 (vol 15, pg 5041, 2024)
errJOURNAL OF PHYSICAL CHEMISTRY LETTERS
IF4.6
err2025-02-27
err0
PREAI
errBenzenberg, Lukas R.; Katzberger, Paul; Wu, Ri; Metternich, Jonas B.; Riniker, Sereina; Zenobi, Renato
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err收藏
A Robust and Versatile QM/MM Interface for Molecular Dynamics in GROMOS
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2025-02-07
err1
errOAAI
errPoliak, Peter; Bleiziffer, Patrick; Pultar, Felix; Riniker, Sereina; Oostenbrink, Chris
err分享
err收藏
Validating Small-Molecule Force Fields for Macrocyclic Compounds Using NMR Data in Different Solvents
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-10-15
err1
errOAAI
errWaibl, Franz; Casagrande, Fabio; Dey, Fabian; Riniker, Sereina
err分享
err收藏
Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-10-10
err1
errOAAI
errBraun, Jessica; Katzberger, Paul; Landrum, Gregory A.; Riniker, Sereina
err分享
err收藏
DASH properties: Estimating atomic and molecular properties from a dynamic attention-based substructure hierarchy
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-08-15
err1
errOAAI
errLehner, Marc T.; Katzberger, Paul; Maeder, Niels; Landrum, Gregory A.; Riniker, Sereina
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lwreg: A Lightweight System for Chemical Registration and Data Storage
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-08-08
err0
errOAAI
errLandrum, Gregory A.; Braun, Jessica; Katzberger, Paul; Lehner, Marc T.; Riniker, Sereina
err分享
err收藏
Multistate Method to Efficiently Account for Tautomerism and Protonation in Alchemical Free-Energy Calculations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-05-14
err2
errOAAI
errChampion, Candide; Hunenberger, Philippe H.; Riniker, Sereina
err分享
err收藏
Unraveling motion in proteins by combining NMR relaxometry and molecular dynamics simulations: A case study on ubiquitin
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-03-11
err4
errOAAI
errChampion, Candide; Lehner, Marc; Smith, Albert A.; Ferrage, Fabien; Bolik-Coulon, Nicolas; Riniker, Sereina
err分享
err收藏
Combining IC50 or K i Values from Different Sources Is a Source of Significant Noise结合来自不同来源的IC50或K i值是一个重要的噪音源
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-02-23
err41
errOAAI
errLandrum, Gregory A.; Riniker, Sereina
err分享
err收藏
Experimental and Theoretical Studies on the Reactions of Aliphatic Imines with Isocyanates
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2024-01-30
err0
errOAAI
errCotter, Etienne; Pultar, Felix; Riniker, Sereina; Altmann, Karl-Heinz
err分享
err收藏
A general graph neural network based implicit solvation model for organic molecules in water
errCHEMICAL SCIENCE
IF7.4
err2024-01-01
err1
errOAAI
errKatzberger, Paul; Riniker, Sereina
err分享
err收藏

研究方向

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合作学者
合作期刊
黄
黄威 (Wei Huang)
H 指数: 217 · 论文数: 6.0K
F
François Diederich
H 指数: 116 · 论文数: 1.5K
E
Erick M. Carreira
H 指数: 111 · 论文数: 2.0K
W
Wilfred F. van Gunsteren
H 指数: 109 · 论文数: 590
R
Renato Zenobi
H 指数: 87 · 论文数: 878
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