GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems
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DOI: 10.3390/molecules28031277
Abstract: 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… read more here.
Keywords: enhanced dftb; biochemical systems; free energy; gpu enhanced ... See more keywords