Journal article
Molecular dynamics simulation or structure refinement of proteins: are solvent molecules required? a case study using hen lysozyme
- Abstract:
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In protein simulation or structure refinement based on values of observable quantities measured in (aqueous) solution, solvent (water) molecules may be explicitly treated, omitted, or represented by a potential of mean-solvation-force term, depending on protein coordinates only, in the force field used. These three approaches are compared for hen egg white lysozyme (HEWL). This 129-residue non-spherical protein contains a variety of secondary-structure elements, and ample experimental data ar...
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- Publication status:
- Published
- Peer review status:
- Peer reviewed
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(Version of record, 2.1MB)
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- Publisher copy:
- 10.1007/s00249-022-01593-1
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Bibliographic Details
- Publisher:
- Springer Publisher's website
- Journal:
- European Biophysics Journal Journal website
- Volume:
- 51
- Pages:
- 265–282
- Publication date:
- 2022-03-18
- Acceptance date:
- 2022-02-26
- DOI:
- EISSN:
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1432-1017
- ISSN:
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0175-7571
Item Description
- Language:
- English
- Keywords:
- Pubs id:
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1246210
- Local pid:
- pubs:1246210
- Deposit date:
- 2022-03-17
Terms of use
- Copyright holder:
- Pechlaner et al
- Copyright date:
- 2022
- Rights statement:
- © The Author(s) 2022. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.
- Licence:
- CC Attribution (CC BY)
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