Vis enkel innførsel

dc.contributor.authorReinholdt, Peter
dc.contributor.authorJørgensen, Frederik Kamper
dc.contributor.authorKongsted, Jacob
dc.contributor.authorOlsen, Jógvan Magnus Haugaard
dc.date.accessioned2023-09-08T07:39:59Z
dc.date.available2023-09-08T07:39:59Z
dc.date.issued2020-09-29
dc.description.abstractWe present an efficient and robust fragment-based quantum–classical embedding model capable of accurately capturing effects from complex environments such as proteins and nucleic acids. This is realized by combining the molecular fractionation with conjugate caps (MFCC) procedure with the polarizable density embedding (PDE) model at the level of Fock matrix construction. The PDE contributions to the Fock matrix of the core region are constructed using the local molecular basis of the individual fragments rather than the supermolecular basis of the entire system. Thereby, we avoid complications associated with the application of the MFCC procedure on environment quantities such as electronic densities and molecular-orbital energies. Moreover, the computational cost associated with solving self-consistent field (SCF) equations of the core region remains unchanged from that of purely classical polarized embedding models. We analyze the performance of the resulting model in terms of the reproduction of the electrostatic potential of an insulin monomer protein and further in the context of solving problems related to electron spill-out. Finally, we showcase the model for the calculation of one- and two-photon properties of the Nile red molecule in a protein environment. Based on our analyses, we find that the combination of the MFCC approach with the PDE model is an efficient, yet accurate approach for calculating molecular properties of molecules embedded in structured biomolecular environments.en_US
dc.descriptionThis document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, Copyright © 2020 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jctc.0c00763.en_US
dc.identifier.citationReinholdt P, Jørgensen, Kongsted J, Olsen JMH. Polarizable Density Embedding for Large Biomolecular Systems. Journal of Chemical Theory and Computation. 2020;16:5999-6006en_US
dc.identifier.cristinIDFRIDAID 1892566
dc.identifier.doi10.1021/acs.jctc.0c00763
dc.identifier.issn1549-9618
dc.identifier.issn1549-9626
dc.identifier.urihttps://hdl.handle.net/10037/30784
dc.language.isoengen_US
dc.publisherACS Publicationsen_US
dc.relation.journalJournal of Chemical Theory and Computation
dc.relation.projectIDNorges forskningsråd: 262695en_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/H2020/765739/Germany/Training network for COmputational Spectroscopy In Natural sciences and Engineering/COSINE/en_US
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright © 2020 American Chemical Societyen_US
dc.titlePolarizable Density Embedding for Large Biomolecular Systemsen_US
dc.type.versionacceptedVersionen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


Tilhørende fil(er)

Thumbnail

Denne innførselen finnes i følgende samling(er)

Vis enkel innførsel