FMO-xTB implements FMO2 and FMO3 expansions with GFN1-xTB including analytic gradients, achieving near-linear scaling and high accuracy on benchmarks like water clusters, organic aggregates, polyalanine, and B-DNA.
and Fedorov, Dmitri G
2 Pith papers cite this work. Polarity classification is still indexing.
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A multiscale optimization method using explicit protein backbone geometry reconstructs atomic models from cryo-EM data, showing improved RMSD and TM scores on three simulated datasets.
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FMO-xTB: Fragment molecular orbital method with GFN1-xTB for large-scale quantum-mechanical simulations
FMO-xTB implements FMO2 and FMO3 expansions with GFN1-xTB including analytic gradients, achieving near-linear scaling and high accuracy on benchmarks like water clusters, organic aggregates, polyalanine, and B-DNA.
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Multiscale reconstruction of protein conformations from cryo-EM images
A multiscale optimization method using explicit protein backbone geometry reconstructs atomic models from cryo-EM data, showing improved RMSD and TM scores on three simulated datasets.