Browsing Producción Académica by Subject "QM/MM calculations"
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Multi-scale simulation reveals that an amino acid substitution increases photosensitizing reaction inputs in Rhodopsins
(2020)Evaluating the availability of molecular oxygen (O2 ) and energy of excited states in the retinal binding site of rhodopsin is a crucial challenging first step to understand photosensitizing reactions in wild-type (WT) and ...