日期 影响因子
日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:
–

Machine learning models for prediction of (Pro)cathepsin-glycosaminoglycan binding free energies based on molecular structure

基于分子结构的机器学习模型用于预测（前）组织蛋白酶-糖胺聚糖结合自由能

期刊:Computational and Structural Biotechnology Journal
影响因子:4.1
doi:10.1016/j.csbj.2025.11.059
Bojarski, Krzysztof K; Quoika, Patrick K; Zacharias, Martin
发表日期：2026
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Tailored phenyl ureas eradicate drug-resistant Mycobacterium tuberculosis by targeting mycolic acid cell wall assembly

定制的苯脲类化合物通过靶向分枝菌酸细胞壁组装来根除耐药结核分枝杆菌。

期刊:Chemical Science
影响因子:7.4
doi:10.1039/d5sc02565f
Mostert, Dietrich; Braun, Josef; Zimmerman, Matthew D; Engelhart, Curtis A; Berndl, Sara; Quoika, Patrick K; Kany, Andreas M; Proietto, Julianna; Penalva-Lopez, Suyapa; Wallach, Joshua B; Hirsch, Anna K H; Zacharias, Martin; Schnappinger, Dirk; Dartois, Véronique; Sieber, Stephan A
细胞生物学
发表日期：2025
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Micellar Solvent Accessibility of Esterified Polyoxyethylene Chains as Crucial Element of Polysorbate Oxidation: A Density Functional Theory, Molecular Dynamics Simulation and Liquid Chromatography/Mass Spectrometry Investigation

酯化聚氧乙烯链的胶束溶剂可及性是聚山梨醇酯氧化的关键因素：密度泛函理论、分子动力学模拟和液相色谱/质谱研究

期刊:Molecular Pharmaceutics
影响因子:4.5
doi:10.1021/acs.molpharmaceut.4c01015
Weber, Johanna; Pedri, Leonardo; Peters, Luis P; Quoika, Patrick K; Dinu, Dennis F; Liedl, Klaus R; Tautermann, Christofer S; Diederichs, Tim; Garidel, Patrick
发表日期：2025
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The Role of Force Fields and Water Models in Protein Folding and Unfolding Dynamics

力场和水模型在蛋白质折叠和展开动力学中的作用

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.3c01106
Fischer, Anna-Lena M; Tichy, Anna; Kokot, Janik; Hoerschinger, Valentin J; Wild, Robert F; Riccabona, Jakob R; Loeffler, Johannes R; Waibl, Franz; Quoika, Patrick K; Gschwandtner, Philipp; Forli, Stefano; Ward, Andrew B; Liedl, Klaus R; Zacharias, Martin; Fernández-Quintero, Monica L
发表日期：2024
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Structure-Based Protein Assembly Simulations Including Various Binding Sites and Conformations

基于结构的蛋白质组装模拟，包括各种结合位点和构象

期刊:Journal of Chemical Information and Modeling
影响因子:5.3
doi:10.1021/acs.jcim.4c00212
Walter, Luis J; Quoika, Patrick K; Zacharias, Martin
发表日期：2024
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Challenges in antibody structure prediction

抗体结构预测的挑战

期刊:MAbs
影响因子:7.3
doi:10.1080/19420862.2023.2175319
Fernández-Quintero, Monica L; Kokot, Janik; Waibl, Franz; Fischer, Anna-Lena M; Quoika, Patrick K; Deane, Charlotte M; Liedl, Klaus R
发表日期：2023
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Bispecific antibodies-effects of point mutations on CH3-CH3 interface stability

双特异性抗体——点突变对CH3-CH3界面稳定性的影响

期刊:Protein Engineering Design & Selection
影响因子:3.4
doi:10.1093/protein/gzac012
Pomarici, Nancy D; Fernández-Quintero, Monica L; Quoika, Patrick K; Waibl, Franz; Bujotzek, Alexander; Georges, Guy; Liedl, Klaus R
发表日期：2022
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Germline-Dependent Antibody Paratope States and Pairing Specific V(H)-V(L) Interface Dynamics

生殖系依赖性抗体互补位状态和配对特异性V(H)-V(L)界面动力学

期刊:Frontiers in Immunology
影响因子:5.9
doi:10.3389/fimmu.2021.675655
Fernández-Quintero, Monica L; Kroell, Katharina B; Bacher, Lisa M; Loeffler, Johannes R; Quoika, Patrick K; Georges, Guy; Bujotzek, Alexander; Kettenberger, Hubert; Liedl, Klaus R
发表日期：2021
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X-Entropy: A Parallelized Kernel Density Estimator with Automated Bandwidth Selection to Calculate Entropy

X-Entropy：一种具有自动带宽选择的并行核密度估计器，用于计算熵

期刊:Journal of Chemical Information and Modeling
影响因子:5.3
doi:10.1021/acs.jcim.0c01375
Kraml, Johannes; Hofer, Florian; Quoika, Patrick K; Kamenik, Anna S; Liedl, Klaus R
发表日期：2021
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Conformational Shifts of Stacked Heteroaromatics: Vacuum vs. Water Studied by Machine Learning

利用机器学习研究堆叠杂芳烃在真空和水中的构象变化

期刊:Frontiers in Chemistry
影响因子:4.2
doi:10.3389/fchem.2021.641610
Loeffler, Johannes R; Fernández-Quintero, Monica L; Waibl, Franz; Quoika, Patrick K; Hofer, Florian; Schauperl, Michael; Liedl, Klaus R
发表日期：2021
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