Journal article
A structural ensemble of hen egg-white lysozyme in aqueous solution based on 2043 NMR NOE, 3J-coupling and S2 order-parameter data
- Abstract:
- A set of 1630 NOE atom–atom distance upper bounds, 213 3J-coupling constant values and 200 S2 order-parameter values derived from experimental NMR data is used in molecular dynamics simulations of Hen Egg-White Lysozyme (HEWL) in aqueous solution in order to generate a Boltzmann-weighted structural ensemble for the protein in aqueous solution that is compatible with the 2043 NMR data. The two protein force fields used, the GROMOS 54A7 and 54A8 force fields, which only differ in the partial charges of the charged side chains and the chain termini of the protein, show comparable behavior. Analysis of the generated structural ensembles shows that the protein in aqueous solution adopts a greater variety of hydrogen-bond patterns than is suggested by the various X-ray crystal structures of the protein.
- Publication status:
- Published
- Peer review status:
- Peer reviewed
Actions
Access Document
- Files:
-
-
(Preview, Accepted manuscript, pdf, 985.7KB, Terms of use)
-
(Preview, Supplementary materials, pdf, 2.5MB, Terms of use)
-
- Publisher copy:
- 10.1021/acs.jpcb.5c06511
Authors
+ German Research Foundation
More from this funder
- Funder identifier:
- https://ror.org/018mejw64
- Grant:
- EXC 2075 - 390740016
- Publisher:
- American Chemical Society
- Journal:
- Journal of Physical Chemistry B More from this journal
- Volume:
- 129
- Issue:
- 51
- Pages:
- 13174–13187
- Publication date:
- 2025-12-12
- Acceptance date:
- 2025-11-24
- DOI:
- EISSN:
-
1520-5207
- ISSN:
-
1520-6106
- Language:
-
English
- Pubs id:
-
2351660
- UUID:
-
uuid_cca0ce7c-8d76-4ef3-84f4-8cdb3ceb7109
- Local pid:
-
pubs:2351660
- Deposit date:
-
2025-12-18
- ARK identifier:
Terms of use
- Copyright holder:
- American Chemical Society
- Copyright date:
- 2025
- Rights statement:
- © 2025 American Chemical Society.
- Notes:
- The author accepted manuscript (AAM) of this paper has been made available under the University of Oxford's Open Access Publications Policy, and a CC BY public copyright licence has been applied.
- Licence:
- CC Attribution (CC BY)
If you are the owner of this record, you can report an update to it here: Report update to this record