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...

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Detalles Bibliográficos
Autores principales: Kumar, Anshuman, Arantes, Pablo R., Saha, Aakash, Palermo, Giulia, Wong, Bryan M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9920250/
https://www.ncbi.nlm.nih.gov/pubmed/36770943
http://dx.doi.org/10.3390/molecules28031277

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