GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems
Metadynamics calculations of large chemical systems with ab initio methods are computationally prohibitive due to the extensive sampling required to simulate the large degrees of freedom in these systems. To address this computational bottleneck, we utilized a GPU-enhanced density functional tight b...
I tiakina i:
| Ngā kaituhi matua: | , , , , |
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| Hōputu: | Artigo |
| Reo: | Inglês |
| I whakaputaina: |
MDPI AG
2023-01-01
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| Rangatū: | Molecules |
| Ngā marau: | |
| Urunga tuihono: | https://www.mdpi.com/1420-3049/28/3/1277 |
| Ngā Tūtohu: |
Kāore He Tūtohu, Me noho koe te mea tuatahi ki te tūtohu i tēnei pūkete!
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