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Besides, the photocatalytic activity remains stable (H2 evolution rate of 49.21 mmol/h/g, activity loss of less then 2%) after five cycles of catalytic test. The promoted photocatalytic activities are ascribed to the constitution of a built-in electrical field between the quasi-shell and quasi-core induced by the band bending, which accelerates the spatial charge separation and suppresses the recombination of carriers. Moreover, the atomic-level contact at the homophase junction interface provides smooth channels for carrier transfer, resu

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Exploration of binding sites of ligands (drug candidates) on macromolecular targets is a central question of molecular design. Although there are experimental and theoretical methods available for the determination of atomic resolution structure of drug-target complexes, they are often limited to identify only the primary binding mode (site and conformation). Systematic exploration of multiple (allosteric or prerequisite) binding modes is a challenge for present methods. The Wrapper module of our new method, Wrap 'n' Shake, answers this c