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Showing 1–4 of 4 results
Advanced filters: Author: Aleks Reinhardt Clear advanced filters

  • Combining bioinformatics data and atomistic simulations, this study develops a sequence-dependent coarse-grained model for biomolecular phase separation. This model achieves a quantitative agreement with experimental observations. Extensive benchmarks exemplify its performance.

    • Jerelle A. Joseph
    • Aleks Reinhardt
    • Rosana Collepardo-Guevara
    Research
    Nature Computational Science
    Volume: 1, P: 732-743

  • Many experimentally known high-pressure ice phase are structurally very similar. Here authors elucidate the phase behaviour of the high-pressure insulating ices and reveal solid-solid transition mechanisms not known in other systems.

    • Aleks Reinhardt
    • Mandy Bethkenhagen
    • Bingqing Cheng
    ResearchOpen Access
    Nature Communications
    Volume: 13, P: 1-10

  • Complex interatomic interactions and diverse structures make computing the phase diagram of water very challenging. Here, a combination of machine learning and advanced free-energy methods at three levels of hybrid DFT enables the prediction of the phase diagram in close agreement with experiment.

    • Aleks Reinhardt
    • Bingqing Cheng
    ResearchOpen Access
    Nature Communications
    Volume: 12, P: 1-7