Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector‐based embedding approach
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DOI: 10.1002/jcc.26380
Abstract: Ribulose 1,5‐bisphosphate carboxylase‐oxygenase (RuBisCO) is the main enzyme involved in atmospheric carbon dioxide (CO2) fixation in the biosphere. This enzyme catalyzes a set of five chemical steps that take place in the same active‐site within… read more here.
Keywords: based embedding; projector based; reaction; embedding approach ... See more keywords
Orbital Alignment for Accurate Projection-Based Embedding Calculations along Reaction Paths.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00104
Abstract: In projection-based embedding (PbE) the subsystem partitioning of a chemical system is based on localized orbitals. We demonstrate how the localization step can lead to inconsistent orbital spaces along reaction paths, with severe consequences for… read more here.
Keywords: orbital alignment; reaction paths; projection based; based embedding ... See more keywords
Efficient Implementation of Density Functional Theory Based Embedding for Molecular and Periodic Systems Using Gaussian Basis Functions
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00380
Abstract: A practical and effective implementation of density functional theory based embedding is reported, which allows us to treat both periodic and aperiodic systems on an equal footing. Its essence is the expansion of orbitals and… read more here.
Keywords: theory; functional theory; density; implementation density ... See more keywords
Multiscale analysis of enantioselectivity in enzyme-catalysed ‘lethal synthesis’ using projector-based embedding
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DOI: 10.1098/rsos.171390
Abstract: The action of fluoroacetate as a broad-spectrum mammalian pesticide depends on the ‘lethal synthesis’ of fluorocitrate by citrate synthase, through a subtle enantioselective enolization of fluoroacetyl-coenzyme A. In this work, we demonstrate how a projection-based… read more here.
Keywords: enantioselectivity; multiscale analysis; lethal synthesis; based embedding ... See more keywords