Felis toolkit delivers zero-shot absolute binding free energy calculations with ligand ranking performance comparable to state-of-the-art relative methods across 43 protein targets and 859 ligands.
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Simulations and experiments show that perturbing the tryptophan network in microtubules allows chemically addressable tuning of their ultraviolet quantum yield.
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Development and large-scale benchmarks of a protein--ligand absolute binding free energy toolkit
Felis toolkit delivers zero-shot absolute binding free energy calculations with ligand ranking performance comparable to state-of-the-art relative methods across 43 protein targets and 859 ligands.
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Engineering quantum optical responses of microtubules through tryptophan-network simulations and ultraviolet spectroscopy
Simulations and experiments show that perturbing the tryptophan network in microtubules allows chemically addressable tuning of their ultraviolet quantum yield.