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Arxiv
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December 16, 2024
mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics
Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis
Scientific Data
|
November 28, 2024
mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics
Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis
Journal of Chemical Theory and Computation
|
November 8, 2024
AMARO: All Heavy-Atom Transferable Neural Network Potentials of Protein Thermodynamics
Antonio Mirarchi, Raúl P Peláez, Guillem Simeon, et al.
Journal of Chemical Theory and Computation
|
February 11, 2025
Broadening the Scope of Neural Network Potentials through Direct Inclusion of Additional Molecular Attributes
Guillem Simeon, Antonio Mirarchi, Raul P Pelaez, et al.
Journal of Chemical Information and Modeling
|
September 20, 2022
Machine Learning for Efficient Prediction of Protein Redox Potential: The Flavoproteins Case
Bruno Giovanni Galuzzi, Antonio Mirarchi, Edoardo Luca Viganò, et al.
Journal of Chemical Theory and Computation
|
May 14, 2024
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations
Raul P Pelaez, Guillem Simeon, Raimondas Galvelis, et al.
Arxiv
|
March 11, 2024
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations
Raul P Pelaez, Guillem Simeon, Raimondas Galvelis, et al.
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Search research articles
Search
Showing results (1-10 of 7) with videos related to
Sort By:
Page
of 1
Arxiv
|
December 16, 2024
mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics
Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis
Scientific Data
|
November 28, 2024
mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics
Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis
Journal of Chemical Theory and Computation
|
November 8, 2024
AMARO: All Heavy-Atom Transferable Neural Network Potentials of Protein Thermodynamics
Antonio Mirarchi, Raúl P Peláez, Guillem Simeon, et al.
Journal of Chemical Theory and Computation
|
February 11, 2025
Broadening the Scope of Neural Network Potentials through Direct Inclusion of Additional Molecular Attributes
Guillem Simeon, Antonio Mirarchi, Raul P Pelaez, et al.
Journal of Chemical Information and Modeling
|
September 20, 2022
Machine Learning for Efficient Prediction of Protein Redox Potential: The Flavoproteins Case
Bruno Giovanni Galuzzi, Antonio Mirarchi, Edoardo Luca Viganò, et al.
Journal of Chemical Theory and Computation
|
May 14, 2024
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations
Raul P Pelaez, Guillem Simeon, Raimondas Galvelis, et al.
Arxiv
|
March 11, 2024
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations
Raul P Pelaez, Guillem Simeon, Raimondas Galvelis, et al.
Page
of 1