Browse Collection: Metal-cryptand-222-binding-free-energies Metal-cryptand-222-binding-free-energies https://iochem-bd.bsc.es/browse/handle/100/504441 2026-09-18T17:04:02Z 2026-09-18T17:04:02Z /Global conformational searches Cu222-25W-GOAT Flores, Raul https://iochem-bd.bsc.es/browse/handle/100/504581 2026-09-16T22:06:10Z 2026-09-16T22:04:31Z 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 2026-09-16T22:04:31Z /Global conformational searches Cu222-16W-ensemble-reopt Flores, Raul https://iochem-bd.bsc.es/browse/handle/100/504580 2026-09-16T22:06:10Z 2026-09-16T22:04:31Z 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 2026-09-16T22:04:31Z /Global conformational searches 222-25W-ensemble-reopt Flores, Raul https://iochem-bd.bsc.es/browse/handle/100/504578 2026-09-16T22:06:10Z 2026-09-16T22:04:30Z 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 2026-09-16T22:04:30Z /Global conformational searches Cu222-16W-GOAT Flores, Raul https://iochem-bd.bsc.es/browse/handle/100/504579 2026-09-16T22:06:10Z 2026-09-16T22:04:31Z 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 2026-09-16T22:04:31Z