Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions

Casper Steinmann; Lars Andersen Bratholm; Jógvan Magnus Haugaard Olsen; Jacob Kongsted

doi:10.1021/acs.jctc.6b00965

Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions

Casper Steinmann, Lars Andersen Bratholm, Jógvan Magnus Haugaard Olsen, Jacob Kongsted

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

Originalsprog	Engelsk
Tidsskrift	Journal of Chemical Theory and Computation
Vol/bind	13
Udgave nummer	2
Sider (fra-til)	525-536
Antal sider	12
ISSN	1549-9626
DOI	https://doi.org/10.1021/acs.jctc.6b00965
Status	Udgivet - 1 jan. 2017
Udgivet eksternt	Ja

Adgang til dokumentet

10.1021/acs.jctc.6b00965

http://pubs.acs.org/articlesonrequest/AOR-V8Y8cyQedmmAjdVBAXYf

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Citationsformater

Steinmann, C., Bratholm, L. A., Olsen, J. M. H., & Kongsted, J. (2017). Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions. Journal of Chemical Theory and Computation, 13(2), 525-536. https://doi.org/10.1021/acs.jctc.6b00965

Steinmann, Casper ; Bratholm, Lars Andersen ; Olsen, Jógvan Magnus Haugaard et al. / Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions. I: Journal of Chemical Theory and Computation. 2017 ; Bind 13, Nr. 2. s. 525-536.

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author = "Casper Steinmann and Bratholm, {Lars Andersen} and Olsen, {J{\'o}gvan Magnus Haugaard} and Jacob Kongsted",

year = "2017",

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doi = "10.1021/acs.jctc.6b00965",

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Steinmann, C, Bratholm, LA, Olsen, JMH & Kongsted, J 2017, 'Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions', Journal of Chemical Theory and Computation, bind 13, nr. 2, s. 525-536. https://doi.org/10.1021/acs.jctc.6b00965

Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions. / Steinmann, Casper; Bratholm, Lars Andersen; Olsen, Jógvan Magnus Haugaard et al.
I: Journal of Chemical Theory and Computation, Bind 13, Nr. 2, 01.01.2017, s. 525-536.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

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AU - Steinmann, Casper

AU - Bratholm, Lars Andersen

AU - Olsen, Jógvan Magnus Haugaard

AU - Kongsted, Jacob

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