Machine Learning of Coarse-Grained Molecular Dynamics Force Fields
Wang, Jiang, Olsson, Simon, Wehmeyer, Christoph, Pérez, Adrià, Charron, Nicholas E, de Fabritiis, Gianni, Noé, Frank, Clementi, Cecilia
Published in ACS central science (22.05.2019)
Published in ACS central science (22.05.2019)
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Machine learning coarse-grained potentials of protein thermodynamics
Majewski, Maciej, Pérez, Adrià, Thölke, Philipp, Doerr, Stefan, Charron, Nicholas E., Giorgino, Toni, Husic, Brooke E., Clementi, Cecilia, Noé, Frank, De Fabritiis, Gianni
Published in Nature communications (15.09.2023)
Published in Nature communications (15.09.2023)
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Comparative Study of the Condensing Effects of Ergosterol and Cholesterol
Hung, Wei-Chin, Lee, Ming-Tao, Chung, Hsien, Sun, Yi-Ting, Chen, Hsiung, Charron, Nicholas E., Huang, Huey W.
Published in Biophysical journal (10.05.2016)
Published in Biophysical journal (10.05.2016)
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Journal Article
Temporally Coherent Backmapping of Molecular Trajectories From Coarse-Grained to Atomistic Resolution
Shmilovich, Kirill, Stieffenhofer, Marc, Charron, Nicholas E., Hoffmann, Moritz
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (08.12.2022)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (08.12.2022)
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Coarse graining molecular dynamics with graph neural networks
Husic, Brooke E, Charron, Nicholas E, Lemm, Dominik, Wang, Jiang, Pérez, Adrià, Majewski, Maciej, Krämer, Andreas, Chen, Yaoyi, Olsson, Simon, de Fabritiis, Gianni, Noé, Frank, Clementi, Cecilia
Published in The Journal of chemical physics (21.11.2020)
Published in The Journal of chemical physics (21.11.2020)
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Journal Article
Machine learned coarse-grained protein force-fields: Are we there yet?
Durumeric, Aleksander E.P., Charron, Nicholas E., Templeton, Clark, Musil, Félix, Bonneau, Klara, Pasos-Trejo, Aldo S., Chen, Yaoyi, Kelkar, Atharva, Noé, Frank, Clementi, Cecilia
Published in Current opinion in structural biology (01.04.2023)
Published in Current opinion in structural biology (01.04.2023)
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Comparison of the Effects of Daptomycin on Bacterial and Model Membranes
Lee, Ming-Tao, Yang, Pei-Yin, Charron, Nicholas E, Hsieh, Meng-Hsuan, Chang, Yu-Yung, Huang, Huey W
Published in Biochemistry (Easton) (25.09.2018)
Published in Biochemistry (Easton) (25.09.2018)
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How does the Membrane-Active Antibiotic Daptomycin Work?
Huang, Huey W., Charron, Nicholas E., Lee, Ming-Tao, Hsieh, Meng-Hsuan, Chang, Yu-Yung
Published in Biophysical journal (02.02.2018)
Published in Biophysical journal (02.02.2018)
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Journal Article
Interaction of Daptomycin and Calcium with Lipid Bilayers
Charron, Nicholas E., Chang, Yuan-Pang, Lee, Ming-Tao, Huang, Huey W.
Published in Biophysical journal (03.02.2017)
Published in Biophysical journal (03.02.2017)
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Journal Article
Comparison of the Effects of Daptomycin on Bacterial and Model Membranes
Lee, Ming-Tao, Yang, Pei-Yin, Charron, Nicholas E., Hsieh, Meng-Hsuan, Chang, Yu-Yung, Hung, Wei-Chin, Huang, Huey W.
Published in Biophysical journal (01.02.2019)
Published in Biophysical journal (01.02.2019)
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Journal Article
Temporally coherent backmapping of molecular trajectories from coarse-grained to atomistic resolution
Shmilovich, Kirill, Stieffenhofer, Marc, Charron, Nicholas E, Hoffmann, Moritz
Published in arXiv.org (12.05.2022)
Published in arXiv.org (12.05.2022)
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Statistically Optimal Force Aggregation for Coarse-Graining Molecular Dynamics
Krämer, Andreas, Durumeric, Aleksander P, Charron, Nicholas E, Chen, Yaoyi, Clementi, Cecilia, Noé, Frank
Year of Publication 14.02.2023
Year of Publication 14.02.2023
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Journal Article
Machine Learning Implicit Solvation for Molecular Dynamics
Chen, Yaoyi, Krämer, Andreas, Charron, Nicholas E, Husic, Brooke E, Clementi, Cecilia, Noé, Frank
Published in arXiv.org (26.08.2021)
Published in arXiv.org (26.08.2021)
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Journal Article
Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
Majewski, Maciej, Pérez, Adrià, Thölke, Philipp, Doerr, Stefan, Charron, Nicholas E, Giorgino, Toni, Husic, Brooke E, Clementi, Cecilia, Noé, Frank, De Fabritiis, Gianni
Year of Publication 14.12.2022
Year of Publication 14.12.2022
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Journal Article
Navigating protein landscapes with a machine-learned transferable coarse-grained model
Charron, Nicholas E, Musil, Felix, Guljas, Andrea, Chen, Yaoyi, Bonneau, Klara, Pasos-Trejo, Aldo S, Venturin, Jacopo, Gusew, Daria, Zaporozhets, Iryna, Krämer, Andreas, Templeton, Clark, Kelkar, Atharva, Durumeric, Aleksander E. P, Olsson, Simon, Pérez, Adrià, Majewski, Maciej, Husic, Brooke E, Patel, Ankit, De Fabritiis, Gianni, Noé, Frank, Clementi, Cecilia
Year of Publication 27.10.2023
Year of Publication 27.10.2023
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Journal Article
Coarse Graining Molecular Dynamics with Graph Neural Networks
Husic, Brooke E, Charron, Nicholas E, Lemm, Dominik, Wang, Jiang, Pérez, Adrià, Majewski, Maciej, Krämer, Andreas, Chen, Yaoyi, Olsson, Simon, de Fabritiis, Gianni, Noé, Frank, Clementi, Cecilia
Published in arXiv.org (06.11.2020)
Published in arXiv.org (06.11.2020)
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