Instantaneous generation of protein hydration properties from static structures
Calculating the thermodynamic properties of biochemical systems typically requires resource intensive, multi-step molecular simulations. Here, two deep neural network machine learning methods generate the thermodynamic state of dynamic water molecules in a protein environment solely from information...
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| Autores principales: | , , |
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| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
Nature Portfolio
2020
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| Materias: | |
| Acceso en línea: | https://doaj.org/article/138db84a81034657b88058276cc0d0a7 |
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| Sumario: | Calculating the thermodynamic properties of biochemical systems typically requires resource intensive, multi-step molecular simulations. Here, two deep neural network machine learning methods generate the thermodynamic state of dynamic water molecules in a protein environment solely from information on the static protein structure. |
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