Combined Multireference-Multiscale Approach to the Description of Photosynthetic Reaction Centers.

ABSTRACT: A first-principles description of the primary photochemical processes that drive photosynthesis and sustain life on our planet remains one of the grand challenges of modern science. Recent research established that explicit incorporation of protein electrostatics in excited-state calculations of photosynthetic pigments, achieved for example with quantum-mechanics/molecular-mechanics (QM/MM) approaches, is essential for a meaningful description of the properties and function of pigment-protein complexes. Although time-dependent density functional theory has been used productively so far in QM/MM approaches for the study of such systems, this methodology has limitations. Here we pursue for the first time a QM/MM description of the reaction center in the principal enzyme of oxygenic photosynt

SUBMITTER: Drosou M 

PROVIDER: S-EPMC11360140 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature