Simultaneous refinement of molecular dynamics ensembles and forward models using experimental data
Fröhlking, Thorben, Bernetti, Mattia, Bussi, Giovanni
Published in The Journal of chemical physics (07.06.2023)
Published in The Journal of chemical physics (07.06.2023)
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Journal Article
Automatic Learning of Hydrogen-Bond Fixes in the AMBER RNA Force Field
Fröhlking, Thorben, Mlýnský, Vojtěch, Janeček, Michal, Kührová, Petra, Krepl, Miroslav, Banáš, Pavel, Šponer, Jiří, Bussi, Giovanni
Published in Journal of chemical theory and computation (12.07.2022)
Published in Journal of chemical theory and computation (12.07.2022)
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Journal Article
Molecular Simulations Matching Denaturation Experiments for N6‑Methyladenosine
Piomponi, Valerio, Fröhlking, Thorben, Bernetti, Mattia, Bussi, Giovanni
Published in ACS central science (24.08.2022)
Published in ACS central science (24.08.2022)
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Journal Article
Deep learning path-like collective variable for enhanced sampling molecular dynamics
Fröhlking, Thorben, Bonati, Luigi, Rizzi, Valerio, Gervasio, Francesco Luigi
Published in The Journal of chemical physics (07.05.2024)
Published in The Journal of chemical physics (07.05.2024)
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Journal Article
Toward Convergence in Folding Simulations of RNA Tetraloops: Comparison of Enhanced Sampling Techniques and Effects of Force Field Modifications
Mlýnský, Vojtěch, Janeček, Michal, Kührová, Petra, Fröhlking, Thorben, Otyepka, Michal, Bussi, Giovanni, Banáš, Pavel, Šponer, Jiří
Published in Journal of chemical theory and computation (12.04.2022)
Published in Journal of chemical theory and computation (12.04.2022)
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Journal Article
Molecular Simulations Matching Denaturation Experiments for N 6 -Methyladenosine
Piomponi, Valerio, Fröhlking, Thorben, Bernetti, Mattia, Bussi, Giovanni
Published in ACS central science (24.08.2022)
Published in ACS central science (24.08.2022)
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Journal Article
Copy paper as a source of reinforcement for biodegradable composites – Influence of fibre loading, processing method and layer arrangement – An overview
Graupner, Nina, Prambauer, Martina, Fröhlking, Thorben, Graf, Christopher, Becker, Jonas M., Meyer, Katharina, Weber, David E., Weddig, Nicolai B., Wunsch, Timo, Burgstaller, Christoph, Müssig, Jörg
Published in Composites. Part A, Applied science and manufacturing (01.05.2019)
Published in Composites. Part A, Applied science and manufacturing (01.05.2019)
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Journal Article
DeepLNE++ leveraging knowledge distillation for accelerated multi-state path-like collective variables
Fröhlking, Thorben, Rizzi, Valerio, Aureli, Simone, Gervasio, Francesco Luigi
Year of Publication 05.07.2024
Year of Publication 05.07.2024
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Journal Article
Deep learning path-like collective variable for enhanced sampling molecular dynamics
Fröhlking, Thorben, Bonati, Luigi, Rizzi, Valerio, Gervasio, Francesco Luigi
Year of Publication 02.02.2024
Year of Publication 02.02.2024
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Journal Article
Molecular simulations matching denaturation experiments for N6-Methyladenosine
Piomponi, Valerio, Fröhlking, Thorben, Bernetti, Mattia, Bussi, Giovanni
Published in arXiv.org (02.05.2022)
Published in arXiv.org (02.05.2022)
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Journal Article
Towards empirical force fields that match experimental observables
Fröhlking, Thorben, Bernetti, Mattia, Calonaci, Nicola, Bussi, Giovanni
Published in arXiv.org (29.05.2020)
Published in arXiv.org (29.05.2020)
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Journal Article
Automatic learning of hydrogen-bond fixes in an AMBER RNA force field
Fröhlking, Thorben, Mlýnský, Vojtěch, Janeček, Michal, Kührová, Petra, Krepl, Miroslav, Banáš, Pavel, Šponer, Jiří, Bussi, Giovanni
Published in arXiv.org (11.01.2022)
Published in arXiv.org (11.01.2022)
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Journal Article
Towards Convergence in Folding Simulations of RNA Tetraloops: Comparison of Enhanced Sampling Techniques and Effects of Force Field Corrections
Mlynsky, Vojtech, Janecek, Michal, Kuhrova, Petra, Frohlking, Thorben, Otyepka, Michal, Bussi, Giovanni, Banas, Pavel, Sponer, Jiri
Published in bioRxiv (01.12.2021)
Published in bioRxiv (01.12.2021)
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