Fractional viscoelastic rough contact models reproduce logarithmic aging but erase prior memory and lack any decreasing contact area phase after unloading; this holds for all linear viscoelastic models, requiring additional local internal variables.
F1000Research (2021)
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An open-source Snakemake workflow fully automates NEB reaction path calculations with ML potentials and recovers the known HCN-HNC energy profile without manual steps.
CovAngelo implements a QM/QM/MM embedding model using quantum-information metrics to compute reaction energy profiles and barriers for covalent drug binding at lower cost than conventional methods, demonstrated on zanubrutinib to BTK.
NBI-Slurm delivers a Perl-based interface to SLURM with job-viewing TUIs, bioinformatic tool wrappers, and an eco mode that automatically shifts flexible jobs to low-energy periods.
citing papers explorer
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Evolution of the contact between rough viscoelastic solids after decreasing loads: memory erasure and monotonic increase
Fractional viscoelastic rough contact models reproduce logarithmic aging but erase prior memory and lack any decreasing contact area phase after unloading; this holds for all linear viscoelastic models, requiring additional local internal variables.
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Reproducible Orchestration of Best Practices for Reaction Path Optimization with the Nudged Elastic Band
An open-source Snakemake workflow fully automates NEB reaction path calculations with ML potentials and recovers the known HCN-HNC energy profile without manual steps.
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CovAngelo: A hybrid quantum-classical computing platform for accurate and scalable drug discovery
CovAngelo implements a QM/QM/MM embedding model using quantum-information metrics to compute reaction energy profiles and barriers for covalent drug binding at lower cost than conventional methods, demonstrated on zanubrutinib to BTK.
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NBI-Slurm: Simplified submission of Slurm jobs with energy saving mode
NBI-Slurm delivers a Perl-based interface to SLURM with job-viewing TUIs, bioinformatic tool wrappers, and an eco mode that automatically shifts flexible jobs to low-energy periods.