https://iochem-bd.bsc.es/browse/handle/100/504441 Metal-cryptand-222-binding-free-energies Fri, 18 Sep 2026 17:04:02 GMT 2026-09-18T17:04:02Z https://iochem-bd.bsc.es/browse/handle/100/504581 Title: /Global conformational searches Cu222-25W-GOAT Authors: Flores, Raul Abstract: Global conformational search on the Cu2+ cryptate with twenty-five explicit waters with GOAT driven by the universal machine-learning potential. Deposited with its final ensemble, its global minimum, and the lowest structure of every global iteration, so that the convergence of the search can be followe Wed, 16 Sep 2026 22:04:31 GMT https://iochem-bd.bsc.es/browse/handle/100/504581 2026-09-16T22:04:31Z https://iochem-bd.bsc.es/browse/handle/100/504580 Title: /Global conformational searches Cu222-16W-ensemble-reopt Authors: Flores, Raul Abstract: Re-optimisation of EVERY member of the search ensemble of the Cu2+ cryptate with sixteen explicit waters with the machine-learning potential. This is what promoted a different conformer: the ranking is reshuffled enough that no prefix of the original list would have found the winner. Deposited with the Wed, 16 Sep 2026 22:04:31 GMT https://iochem-bd.bsc.es/browse/handle/100/504580 2026-09-16T22:04:31Z https://iochem-bd.bsc.es/browse/handle/100/504578 Title: /Global conformational searches 222-25W-ensemble-reopt Authors: Flores, Raul Abstract: Re-optimisation of EVERY member of the search ensemble of the free [2.2.2] cryptand with twenty-five explicit waters with the machine-learning potential. This is what promoted a different conformer: the ranking is reshuffled enough that no prefix of the original list would have found the winner. Deposit Wed, 16 Sep 2026 22:04:30 GMT https://iochem-bd.bsc.es/browse/handle/100/504578 2026-09-16T22:04:30Z https://iochem-bd.bsc.es/browse/handle/100/504579 Title: /Global conformational searches Cu222-16W-GOAT Authors: Flores, Raul Abstract: Global conformational search on the Cu2+ cryptate with sixteen explicit waters with GOAT driven by the universal machine-learning potential. Deposited with its final ensemble, its global minimum, and the lowest structure of every global iteration, so that the convergence of the search can be followed. L Wed, 16 Sep 2026 22:04:31 GMT https://iochem-bd.bsc.es/browse/handle/100/504579 2026-09-16T22:04:31Z