One-Bond 13 C- 1 H and 13 C- 13 C Spin-Coupling Constants as Constraints in MA'AT Analysis of Saccharide Conformation
analysis uses ensembles of redundant experimental NMR spin-coupling constants, parametrized -coupling equations obtained from density functional theory (DFT) calculations, and circular statistics to produce probability distributions of molecular torsion angles in solution and information on libratio...
Saved in:
| Published in: | The journal of physical chemistry. B Vol. 126; no. 46; p. 9506 |
|---|---|
| Main Authors: | , , , , |
| Format: | Journal Article |
| Language: | English |
| Published: |
United States
24.11.2022
|
| Subjects: | |
| ISSN: | 1520-5207 |
| Online Access: | Get more information |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Abstract | analysis uses ensembles of redundant experimental NMR spin-coupling constants, parametrized
-coupling equations obtained from density functional theory (DFT) calculations, and circular statistics to produce probability distributions of molecular torsion angles in solution and information on librational motions about these angles (Meredith et al.,
.
,
, 3135-3141). Current DFT methods give nearly quantitative two- and three-bond
,
, and
values for use in
analysis of saccharides. In contrast, the accuracy of DFT-calculated one-bond
and
values is more difficult to determine, preventing their use in
modeling. This report describes experimental and computational studies that address this problem using two approaches (Strategies 1 and 2). Differences [
-
] (Strategy 1) ranged from -1.2 to 2.5 Hz, giving an average difference of 0.8 ± 1.7 Hz. Percent differences ranged from -0.8% to 1.6%, giving an average % difference of 0.5 ± 1.1%. In comparison, [
-
] (Strategy 2) ranged from -1.8 to 0.2 Hz, giving an average difference of -1.2 ± 0.7 Hz. Percent differences ranged from -1.2% to 0.1%, giving an average % difference of -0.8 ± 0.5%. Strategy 1 gave an average difference of 2.1 Hz between calculated and experimental
values, with an average % difference of 5.1 ± 0.2%. Calculated
values were consistently larger than experimental values. Strategy 2 also gave calculated
values that were larger than the experimental values, with an average difference of 2.3 ± 0.6 Hz, and an average % difference of 5.6 ± 1.6%. The findings of both strategies are similar and indicate that
values in saccharides can be calculated nearly quantitatively, but
values appear to be consistently overestimated by ∼5% using current DFT methods. |
|---|---|
| AbstractList | analysis uses ensembles of redundant experimental NMR spin-coupling constants, parametrized
-coupling equations obtained from density functional theory (DFT) calculations, and circular statistics to produce probability distributions of molecular torsion angles in solution and information on librational motions about these angles (Meredith et al.,
.
,
, 3135-3141). Current DFT methods give nearly quantitative two- and three-bond
,
, and
values for use in
analysis of saccharides. In contrast, the accuracy of DFT-calculated one-bond
and
values is more difficult to determine, preventing their use in
modeling. This report describes experimental and computational studies that address this problem using two approaches (Strategies 1 and 2). Differences [
-
] (Strategy 1) ranged from -1.2 to 2.5 Hz, giving an average difference of 0.8 ± 1.7 Hz. Percent differences ranged from -0.8% to 1.6%, giving an average % difference of 0.5 ± 1.1%. In comparison, [
-
] (Strategy 2) ranged from -1.8 to 0.2 Hz, giving an average difference of -1.2 ± 0.7 Hz. Percent differences ranged from -1.2% to 0.1%, giving an average % difference of -0.8 ± 0.5%. Strategy 1 gave an average difference of 2.1 Hz between calculated and experimental
values, with an average % difference of 5.1 ± 0.2%. Calculated
values were consistently larger than experimental values. Strategy 2 also gave calculated
values that were larger than the experimental values, with an average difference of 2.3 ± 0.6 Hz, and an average % difference of 5.6 ± 1.6%. The findings of both strategies are similar and indicate that
values in saccharides can be calculated nearly quantitatively, but
values appear to be consistently overestimated by ∼5% using current DFT methods. |
| Author | Serianni, Anthony S Tetrault, Timothy Zhang, Wenhui Meredith, Reagan J Carmichael, Ian |
| Author_xml | – sequence: 1 givenname: Timothy orcidid: 0000-0002-2427-6410 surname: Tetrault fullname: Tetrault, Timothy – sequence: 2 givenname: Reagan J orcidid: 0000-0001-7330-3190 surname: Meredith fullname: Meredith, Reagan J – sequence: 3 givenname: Wenhui orcidid: 0000-0003-0089-0931 surname: Zhang fullname: Zhang, Wenhui organization: Omicron Biochemicals, Inc., South Bend, Indiana 46617, United States – sequence: 4 givenname: Ian surname: Carmichael fullname: Carmichael, Ian – sequence: 5 givenname: Anthony S orcidid: 0000-0001-6114-1446 surname: Serianni fullname: Serianni, Anthony S |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/36356177$$D View this record in MEDLINE/PubMed |
| BookMark | eNpFj8tLAzEYxIMo9qF3T5Kbp9Q8NtnscV3UCpUe2nv58tKUNrtstof-97ZU8TAz_GAYmAm6Tm3yCD0wOmOUs2ewebbtrJlxS4tKqys0ZpJTclI5QpOct5RyybW6RSOhhFSsLMfosEyevLTJYSZwQzDDcwz_dHK86mIiTXvodjF94aZNeYA0ZAz5Aj3EM8aEP-uneo3rBLtjjhm3Aa_A2m_oo_Pnbmj7PQyxTXfoJsAu-_vfnKL12-u6mZPF8v2jqRfEVqwkjvECQhBKCl0pWxnJNFjhKA_KGa0LVhgKSiqvjHNMO8tKWYQi-CBEMJZP0eNltjuYvXebro976I-bv_v8B09_Ww4 |
| ContentType | Journal Article |
| DBID | CGR CUY CVF ECM EIF NPM |
| DOI | 10.1021/acs.jpcb.2c04986 |
| DatabaseName | Medline MEDLINE MEDLINE (Ovid) MEDLINE MEDLINE PubMed |
| DatabaseTitle | MEDLINE Medline Complete MEDLINE with Full Text PubMed MEDLINE (Ovid) |
| DatabaseTitleList | MEDLINE |
| Database_xml | – sequence: 1 dbid: NPM name: PubMed url: http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=PubMed sourceTypes: Index Database |
| DeliveryMethod | no_fulltext_linktorsrc |
| Discipline | Chemistry |
| EISSN | 1520-5207 |
| ExternalDocumentID | 36356177 |
| Genre | Research Support, U.S. Gov't, Non-P.H.S Research Support, Non-U.S. Gov't Journal Article |
| GroupedDBID | --- -~X .DC .K2 123 29L 4.4 53G 55A 5VS 7~N 85S AABXI AAHBH ABJNI ABMVS ABQRX ABUCX ACBEA ACGFS ACNCT ACS ADHLV AEESW AENEX AFEFF AHGAQ ALMA_UNASSIGNED_HOLDINGS AQSVZ BAANH CGR CS3 CUPRZ CUY CVF DU5 EBS ECM ED~ EIF F5P GGK GNL IH9 IHE JG~ NPM PZZ RNS ROL TAE TN5 UI2 UKR UPT VF5 VG9 W1F WH7 XSW YQT YZZ ZGI ~02 |
| ID | FETCH-LOGICAL-c917-d124aff3653896c9b518ac3d02f6db88414b0a656e6bdd18dc1754f4fef33fbc2 |
| IngestDate | Thu Apr 03 07:02:28 EDT 2025 |
| IsPeerReviewed | true |
| IsScholarly | true |
| Issue | 46 |
| Language | English |
| LinkModel | OpenURL |
| MergedId | FETCHMERGED-LOGICAL-c917-d124aff3653896c9b518ac3d02f6db88414b0a656e6bdd18dc1754f4fef33fbc2 |
| ORCID | 0000-0001-6114-1446 0000-0001-7330-3190 0000-0003-0089-0931 0000-0002-2427-6410 |
| PMID | 36356177 |
| ParticipantIDs | pubmed_primary_36356177 |
| PublicationCentury | 2000 |
| PublicationDate | 2022-11-24 |
| PublicationDateYYYYMMDD | 2022-11-24 |
| PublicationDate_xml | – month: 11 year: 2022 text: 2022-11-24 day: 24 |
| PublicationDecade | 2020 |
| PublicationPlace | United States |
| PublicationPlace_xml | – name: United States |
| PublicationTitle | The journal of physical chemistry. B |
| PublicationTitleAlternate | J Phys Chem B |
| PublicationYear | 2022 |
| SSID | ssj0025286 |
| Score | 2.4084713 |
| Snippet | analysis uses ensembles of redundant experimental NMR spin-coupling constants, parametrized
-coupling equations obtained from density functional theory (DFT)... |
| SourceID | pubmed |
| SourceType | Index Database |
| StartPage | 9506 |
| SubjectTerms | Magnetic Resonance Spectroscopy Molecular Conformation |
| Title | One-Bond 13 C- 1 H and 13 C- 13 C Spin-Coupling Constants as Constraints in MA'AT Analysis of Saccharide Conformation |
| URI | https://www.ncbi.nlm.nih.gov/pubmed/36356177 |
| Volume | 126 |
| hasFullText | |
| inHoldings | 1 |
| isFullTextHit | |
| isPrint | |
| link | http://cvtisr.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwtV1Lj9MwELa6gGAviPcb-QDiELnEsfM6RhGoB7YgNoK9rRzHhqBuGm3b1f5D_hZjJ27SrkBw4FCrjpM2yvd1PGN35kPoldaxFH7oE8F0SXipwA4qwUnAKy5YypS0cm9fPsTzeXJykn6aTH66XJiLRdw0yeVl2v5XqOEYgG1SZ_8B7u2HwgF4D6BDC7BD-1fAf2wUMWLBHmVeTjzqzewGQd-D1jtu64bky0276Db9rYe4XhnJGdsxqhFr-z_Zo-x1EGfFTumSYyFNqlZdKZsu6JIfx16u4d6oJEXruCCdutx0EHsuFHzfZrEeEWdLAqMj2i_8fFbim8m0urLQ_VU13zf1sJVyftYlAljj11O_X9WAgJhS0iVTT1VviSGuhVe8Y6q77Pqek3xsedPQVi64OiWAE2PmO7ma_mhlOQ0kxETJzqmAX3tm2cBMtT7a6cr8eXSvSLcbOkAHcWTmh7lZNOrj_jBI3A453Mzb_Vs5RDfd5XuxjfVxijvodh-c4Kwj1V00Uc09dCt3qN1HG0cuTBnOCaZ4hsXQgxbvkAtvyYXFCo_IhesGH2VvsgI7auGlxgO18JhaD1Dx_l2Rz0gv3EEkRP-kAp9RaM0imEzTSKZlSBMhWeUHOqrKJOGUl76AQEJFZVXRpJLgw3LNtdIMLIYMHqJrzbJRjxFmcAaNZBiWRidAizL2tYikikSpNeX6CXrUPbDTtivOcuoe5dPfjjxDhwPjnqPrGn746gW6IS_W9er8pcXuF9VEedQ |
| linkProvider | National Library of Medicine |
| openUrl | ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=One-Bond+13+C-+1+H+and+13+C-+13+C+Spin-Coupling+Constants+as+Constraints+in+MA%27AT+Analysis+of+Saccharide+Conformation&rft.jtitle=The+journal+of+physical+chemistry.+B&rft.au=Tetrault%2C+Timothy&rft.au=Meredith%2C+Reagan+J&rft.au=Zhang%2C+Wenhui&rft.au=Carmichael%2C+Ian&rft.date=2022-11-24&rft.eissn=1520-5207&rft.volume=126&rft.issue=46&rft.spage=9506&rft_id=info:doi/10.1021%2Facs.jpcb.2c04986&rft_id=info%3Apmid%2F36356177&rft_id=info%3Apmid%2F36356177&rft.externalDocID=36356177 |