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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9920250/ https://www.ncbi.nlm.nih.gov/pubmed/36770943 http://dx.doi.org/10.3390/molecules28031277 |