| 2026 | Journal of Computational Chemistry Fábio G. Martins, Hélder A. Santos, Sérgio F. Sousa |
| 2026 | Nanoscale Mirko Vanzan, Agostino Migliore, Maria Blanco-Formoso, Francesco De Angelis, Stefano Corni |
| 2026 | Advanced Functional Materials Shri Venkatesh Subramani, Qingyue Guo, Huamin Gao, Kok Zhi Lee, Tate Darin, Faramarz Joodaki, Sinan Keten, Fuzhong Zhang |
| 2026 | Sree Haryini, Komalpreet Kaur Manku, Aishwari Deshkar, George Priya Doss C |
| 2026 | Nanoscale Gulsah Gul |
| 2026 | Results in Engineering Xin Liu, Xuan Sun, Yanan Lin, Huiying Chu, Guiyan Wang, Hui Zhao |
| 2026 | Journal of Chemical Information and Modeling Miriam Gulman, Jordan Chill, Dan Thomas Major |
| 2026 | Journal of Agricultural and Food Chemistry Tianfei Yu, Tianshuo Hu, Kai Na, Qian Lin, Shujing Chen, Hua Xie, Miao Yu, Li Zhang, Xiaohua Guo |
| 2026 | Journal of Chemical Theory and Computation Rohan Adhikari Sridhar, Winnie H. Shi, Amanda B. Marciel, Walter G. Chapman |
| 2026 | Biophysical Journal Dominique A. Ramirez, Anastasia Shrimpton, Michael R. Shirts, Loren E. Hough |
| 2025 | Food Chemistry Tianle Zhang, Dingwei Zheng, Siyuan Qian, Mingjun Du, Caiyun Li, Zhichao Sun, Li Lü, Jianqin Huang, Liangsheng Zhang, Zhengjia Wang |
| 2025 | Frontiers in Pharmacology Fachrur Rizal Mahendra, Indira Prakoso, Alfa Marzelino, Muhamad Rizqy Fadhillah, Syukriyansyah, Muhammad Marsha Azzami Hasibuan, Juniza Firdha Suparningtyas, Mikael Kristiadi, Aprijal Ghiyas Setiawan, Faris Izzatur Rahman, Anissa Nofita Sari, Nauval Rajwaa Raysendria, Ilham Kurniawan, Wawaimuli Arozal, Kusmardi Kusmardi |
| 2025 | International Journal of Peptide Research and Therapeutics Zixin Deng, Mingyu Li, Zeyu Zhang, Chao Chen, Xia Qu, Zhenyu Wang, Dequan Zhang, Chunjiang Zhang, Boxian Wu, Xueyu Sang |
| 2025 | International Journal of Peptide Research and Therapeutics Pritam V. Bagwe, Shivangi P. Sawant, Shreerang V. Joshi |
| 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 |
| 2025 | Journal of Chemical Information and Modeling Silong Zhai, Huifeng Zhao, Jike Wang, Shaolong Lin, Tiantao Liu, Shukai Gu, Dejun Jiang, Huanxiang Liu, Yu Kang, Xiaojun Yao, Tingjun Hou |
| 2025 | International Journal of Molecular Sciences María José Gómara, Cristina García-Moreno, Oriol Bárcenas, Raúl Castellanos-Moreira, Juan Camilo Sarmiento, Ramon Crehuet, Yolanda Pérez, Raimon Sanmartí, Isabel Haro |
| 2025 | Expert Opinion on Drug Discovery Rongchao Wang, Lihua Yang, Lei Du, Li Zhao, Siyu Chen, Weihu Li, Daoxin Dai, Binhai Shi, Jingli Xie |
| 2025 | Journal of Open Source Software Aaron L. Feller, Claus O. Wilke |
| 2025 | Journal of Biological Chemistry Malene Overby, Lasse Messell Desdorf, Lisbeth Kjølbye, Tommy Rosendahl, Jason Porter Weick, Birgit Schiøtt, Nils Anton Berglund, Heidi Kaastrup Müller |
| 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 |
| 2024 | RSC Advances Taras Voitsitskyi, Volodymyr Bdzhola, Roman Stratiichuk, Ihor Koleiev, Zakhar Ostrovsky, Volodymyr Vozniak, Ivan Khropachov, Pavlo Henitsoi, Leonid Popryho, Roman Zhytar, Semen Yesylevskyy, Alan Nafiiev, Serhii Starosyla |
| 2024 | Biophysical Journal William H. Brown, Davit A. Potoyan |
| 2024 | Biophysical Journal Dominique A. Ramirez, Loren E. Hough, Michael R. Shirts |
| 2024 | The Journal of Chemical Physics Alex Berlaga, Kaylyn Torkelson, Aniruddha Seal, Jim Pfaendtner, Andrew L. Ferguson |
| 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 |
| 2024 | Journal of Chemical Theory and Computation David Bickel, Wim Vranken |
| 2024 | The Journal of Physical Chemistry Letters Vysakh Ramachandran, William Brown, Christopher Gayvert, Davit A. Potoyan |
| 2024 | Food Research International Yuhong Ouyang, Yang Yue, Ning Wu, Jing Wang, Lihua Geng, Quanbin Zhang |
| 2023 | Future Drug Discovery Rodrigo Ochoa |
| 2023 | Biointerphases Xiaowei Lin, Nan Xu, Chen Li, Zhiyu Wu, Shengfu Chen, Yao Shi, Yi He |
| 2023 | Foods Mingming Li, Xin Zhang, Jiapeng Li, Linggao Liu, Qiujin Zhu, Chao Qu, Yunhan Zhang, Shouwei Wang |
| 2023 | ACS Biomaterials Science & Engineering Jacob J. Graham, Sinan Keten |
| 2023 | Database Chengxin Zhang, Anna Marie Pyle |
| 2023 | Journal of Colloid and Interface Science Alfonso Cabezón, Martin Calvelo, Juan R. Granja, Ángel Piñeiro, Rebeca Garcia-Fandino |
| 2023 | Infection, Genetics and Evolution Cheikh Cambel Dieng, Colby T. Ford, Anita Lerch, Dickson Doniou, Kovidh Vegesna, Daniel Janies, Liwang Cui, Linda Amoah, Yaw Afrane, Eugenia Lo |
| 2023 | Journal of Chemical Theory and Computation Eric G. Fuemmeler, Anil Damle, Robert A. DiStasio |
| 2023 | Science Advances Niek van Hilten, Jeroen Methorst, Nino Verwei, Herre Jelger Risselada |
| 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 | 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 | QRB Discovery Arup Mondal, Liwei Chang, Alberto Perez |
| 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 |
| 2022 | Protein Science Jiale Liu, Changsheng Zhang, Luhua Lai |
| 2021 | Frontiers in Chemistry Raffaele Iannuzzi, Grazisa Rossetti, Andrea Spitaleri, Raoul J. P. Bonnal, Massimiliano Pagani, Luca Mollica |
| 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 | PLOS ONE Joe G. Greener, David T. Jones |
| 2020 | Journal of Chemical Theory and Computation Gaoqi Weng, Junbo Gao, Zhe Wang, Ercheng Wang, Xueping Hu, Xiaojun Yao, Dongsheng Cao, Tingjun Hou |
| 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 |
| 2020 | Journal of Chemical Theory and Computation Gang Xu, Qinghua Wang, Jianpeng Ma |
| 2019 | Physical Chemistry Chemical Physics Carl Mensch, Patrick Bultinck, Christian Johannessen |
| 2019 | Journal of Chemical Theory and Computation Gang Xu, Tianqi Ma, Junqing Du, Qinghua Wang, Jianpeng Ma |
| 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 |
| 2019 | ChemPhysChem Carl Mensch, Christian Johannessen |
| 2019 | Bioinformatics Yi He, Suhani Nagpal, Mourad Sadqi, Eva de Alba, Victor Muñoz |
| 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 | ACS Omega Carl Mensch, Patrick Bultinck, Christian Johannessen |
| 2018 | ChemPhysChem Carl Mensch, Christian Johannessen |
| 2018 | PeerJ Ranjan Mannige |
| 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 | 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 |
| 2017 | PeerJ Ranjan V. Mannige |
| 2016 | PLOS ONE Ranjan V. Mannige, Joyjit Kundu, Stephen Whitelam |
| 2016 | Physical Chemistry Chemical Physics Carl Mensch, Laurence D. Barron, Christian Johannessen |
| 2016 | The Journal of Chemical Physics Oinam Romesh Meitei, Andreas Heßelmann |
| 2016 | BIO-PROTOCOL Christina Schindler, Sjoerd de Vries, Martin Zacharias |
| 2016 | Journal of Chemical Theory and Computation Andreas Heßelmann |
| 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 |
| 2013 | The Journal of Chemical Physics Konrad Hinsen, Shuangwei Hu, Gerald R. Kneller, Antti J. Niemi |
| 2013 | PLoS ONE Matthew Z. Tien, Austin G. Meyer, Dariya K. Sydykova, Stephanie J. Spielman, Claus O. Wilke |
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