GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems
GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems
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Switzerland: MDPI AG
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English
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Switzerland: MDPI AG
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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 binding (DFTB) approach on a massively parallelized...
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GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems
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TN_cdi_doaj_primary_oai_doaj_org_article_ccc3549c75684fdb8d1589edb3b6dffe
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_doaj_primary_oai_doaj_org_article_ccc3549c75684fdb8d1589edb3b6dffe
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ISSN
1420-3049
E-ISSN
1420-3049
DOI
10.3390/molecules28031277
