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| 2025 | Food Chemistry Tianle Zhang, Dingwei Zheng, Siyuan Qian, Mingjun Du, Caiyun Li, Zhichao Sun, Li Lü, Jianqin Huang, Liangsheng Zhang, Zhengjia Wang |
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| 2025 | Nature Machine Intelligence Huifeng Zhao, Odin Zhang, Dejun Jiang, Zhenxing Wu, Hongyan Du, Xiaorui Wang, Yihao Zhao, Yuansheng Huang, Jingxuan Ge, Tingjun Hou, Yu Kang |
| 2025 | Physical Review Research Fuga Watanabe, Takuma Akimoto, Robert B. Best, Kresten Lindorff-Larsen, Ralf Metzler, Eiji Yamamoto |
| 2025 | Biochemical and Biophysical Research Communications Guiyan Wang, Ye Liu, Hongwei Zhang, Ting Fu, Xuan Sun, Xin Liu, Huiying Chu |
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| 2025 | Journal of Open Source Software Aaron L. Feller, Claus O. Wilke |
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| 2024 | Biophysical Journal William H. Brown, Davit A. Potoyan |
| 2024 | Proceedings of the National Academy of Sciences Rajarshi Samajdar, Moeen Meigooni, Hao Yang, Jialing Li, Xiaolin Liu, Nicholas E. Jackson, Martín A. Mosquera, Emad Tajkhorshid, Charles M. Schroeder |
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| 2024 | Frontiers in Pharmacology Xiaoyu Chai, Fulu Pan, Qianqian Wang, Xinyu Wang, Xueyan Li, Dongying Qi, Zirong Yi, Huan Liu, Jing Zhang, Yiming Zhang, Yanli Pan, Yang Liu, Guopeng Wang |
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| 2023 | Biointerphases Xiaowei Lin, Nan Xu, Chen Li, Zhiyu Wu, Shengfu Chen, Yao Shi, Yi He |
| 2023 | Future Drug Discovery Rodrigo Ochoa |
| 2023 | Foods Mingming Li, Xin Zhang, Jiapeng Li, Linggao Liu, Qiujin Zhu, Chao Qu, Yunhan Zhang, Shouwei Wang |
| 2023 | Database Chengxin Zhang, Anna Marie Pyle |
| 2023 | Science Advances Niek van Hilten, Jeroen Methorst, Nino Verwei, Herre Jelger Risselada |
| 2023 | Journal of Colloid and Interface Science Alfonso Cabezón, Martin Calvelo, Juan R. Granja, Ángel Piñeiro, Rebeca Garcia-Fandino |
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| 2023 | Journal of Chemical Theory and Computation Eric G. Fuemmeler, Anil Damle, Robert A. DiStasio |
| 2023 | ACS Biomaterials Science & Engineering Jacob J. Graham, Sinan Keten |
| 2023 | Protein Science Jaka Kragelj, Rania Dumarieh, Yiling Xiao, Kendra K. Frederick |
| 2023 | ACS Chemical Biology Raphael J. Eberle, Marc Sevenich, Ian Gering, Lara Scharbert, Birgit Strodel, Nils A. Lakomek, Karoline Santur, Jeannine Mohrlüder, Mônika A. Coronado, Dieter Willbold |
| 2022 | QRB Discovery Arup Mondal, Liwei Chang, Alberto Perez |
| 2022 | Briefings in Bioinformatics Xingyu Li, Xue Lin, Xueyin Mei, Pin Chen, Anna Liu, Weicheng Liang, Shan Chang, Jian Li |
| 2022 | Science Advances Seren Hamsici, Andrew D. White, Handan Acar |
| 2022 | Journal of Chemical Information and Modeling Osita Sunday Nnyigide, Tochukwu Olunna Nnyigide, Sun-Gu Lee, Kyu Hyun |
| 2022 | Briefings in Bioinformatics Lijuan Yang, Guanghui Yang, Zhitong Bing, Yuan Tian, Liang Huang, Yuzhen Niu, Lei Yang |
| 2022 | Computational and Structural Biotechnology Journal Fabián Suarez-Leston, Martin Calvelo, Gideon F. Tolufashe, Alicia Muñoz, Uxía Veleiro, César Porto, Margarida Bastos, Ángel Piñeiro, Rebeca Garcia-Fandino |
| 2022 | Journal of Chemical Theory and Computation Niek van Hilten, Kai Steffen Stroh, Herre Jelger Risselada |
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| 2021 | PLOS ONE Joe G. Greener, David T. Jones |
| 2021 | Journal of Chemical Information and Modeling Lisbeth R. Kjølbye, Leonardo De Maria, Tsjerk A. Wassenaar, Haleh Abdizadeh, Siewert J. Marrink, Jesper Ferkinghoff-Borg, Birgit Schiøtt |
| 2021 | Frontiers in Chemistry Raffaele Iannuzzi, Grazisa Rossetti, Andrea Spitaleri, Raoul J. P. Bonnal, Massimiliano Pagani, Luca Mollica |
| 2020 | Journal of Chemical Theory and Computation Gaoqi Weng, Junbo Gao, Zhe Wang, Ercheng Wang, Xueping Hu, Xiaojun Yao, Dongsheng Cao, Tingjun Hou |
| 2020 | Journal of Chemical Theory and Computation Gang Xu, Qinghua Wang, Jianpeng Ma |
| 2020 | The Journal of Physical Chemistry B Dilnoza B. Amirkulova, Maghesree Chakraborty, Andrew D. White |
| 2020 | FEBS Letters Glen van den Bergen, Martin Stroet, Bertrand Caron, David Poger, Alan E. Mark |
| 2019 | Journal of Chemical Theory and Computation Gang Xu, Tianqi Ma, Junqing Du, Qinghua Wang, Jianpeng Ma |
| 2019 | Bioinformatics Yi He, Suhani Nagpal, Mourad Sadqi, Eva de Alba, Victor Muñoz |
| 2019 | Physical Chemistry Chemical Physics Carl Mensch, Patrick Bultinck, Christian Johannessen |
| 2019 | ChemPhysChem Carl Mensch, Christian Johannessen |
| 2019 | Molecules Arthur O. Zalevsky, Alexander S. Zlobin, Vasilina R. Gedzun, Roman V. Reshetnikov, Maxim L. Lovat, Anton V. Malyshev, Igor I. Doronin, Gennady A. Babkin, Andrey V. Golovin |
| 2018 | ACS Omega Carl Mensch, Patrick Bultinck, Christian Johannessen |
| 2018 | PeerJ Ranjan Mannige |
| 2018 | Journal of Theoretical and Computational Chemistry Oinam Romesh Meitei, Andreas Heßelmann |
| 2018 | PLOS ONE Rashmi R. Hazarika, Nikolina Sostaric, Yifeng Sun, Vera van Noort |
| 2018 | ChemPhysChem Carl Mensch, Christian Johannessen |
| 2017 | Oncogenesis A Di Matteo, M Franceschini, A Paiardini, A Grottesi, S Chiarella, S Rocchio, C Di Natale, D Marasco, L Vitagliano, C Travaglini-Allocatelli, L Federici |
| 2017 | PeerJ Ranjan V. Mannige |
| 2017 | Nucleic Acids Research Sjoerd J. de Vries, Julien Rey, Christina E. M. Schindler, Martin Zacharias, Pierre Tuffery |
| 2017 | The Journal of Physical Chemistry B Yankai Fu, Tingxuan Yan, Xia Xu |
| 2016 | PLOS ONE Ranjan V. Mannige, Joyjit Kundu, Stephen Whitelam |
| 2016 | The Journal of Chemical Physics Oinam Romesh Meitei, Andreas Heßelmann |
| 2016 | Journal of Chemical Theory and Computation Andreas Heßelmann |
| 2016 | BIO-PROTOCOL Christina Schindler, Sjoerd de Vries, Martin Zacharias |
| 2016 | Physical Chemistry Chemical Physics Carl Mensch, Laurence D. Barron, Christian Johannessen |
| 2015 | Structure Christina E.M. Schindler, Sjoerd J. de Vries, Martin Zacharias |
| 2015 | Science Advances Andrew E. Brereton, P. Andrew Karplus |
| 2015 | Briefings in Bioinformatics R. Rentzsch, B. Y. Renard |
| 2014 | PeerJ Anders S. Christensen, Thomas Hamelryck, Jan H. Jensen |
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| 2013 | PLoS ONE Matthew Z. Tien, Austin G. Meyer, Dariya K. Sydykova, Stephanie J. Spielman, Claus O. Wilke |
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