Replication data for: Solid-state-NMR validation of OPLS4 - Structure of PC-lipid bilayers and its modulation by dehydration

DOI

The dataset contains solid-state Nuclear Magnetic Resonance (NMR) recordings at 500 MHz from ~25 mg samples of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) in lamellar phase prepared at different hydration states (from 10 mass % to 50 mass %).

For every sample we put R-type proton-detected local field (R-PDLF) recoupling experiments recorded with magic angle spinning (MAS) at 5 kHz. This type of experiment allows us to extract the absolute values of order parameters of every C-H bond. We also put 31P spectrum at both 0Hz and 5kHz spinning to verify the lipid phase state. Most of samples contains also recordings of 13C spectra recorded with high repetition number.

Methodology is described in ReadMe in details.

TopSpin, 3.6.3

Identifier
DOI https://doi.org/10.18710/ETWNCU
Metadata Access https://dataverse.no/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18710/ETWNCU
Provenance
Creator Nesterenko, Alexey (ORCID: 0000-0003-1592-257X); Alsaker, Nicolai Etwin ORCID logo; Miettinen, Markus ORCID logo
Publisher DataverseNO
Contributor Nesterenko, Alexey; University of Bergen
Publication Year 2024
Funding Reference The Research Council of Norway 335772 ; Trond Mohn Foundation BFS2017TMT01 ; The Research Council of Norway 226244/F50
Rights CC0 1.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/publicdomain/zero/1.0
OpenAccess true
Contact Nesterenko, Alexey (University of Bergen)
Representation
Resource Type NMR spectra; Dataset
Format text/plain; chemical/x-jcamp-dx; application/zip
Size 6024; 574657; 601020; 619177; 464272; 524487; 606317; 90596166; 248531500; 580412; 614323; 591272; 443819; 538407; 556468; 86236231; 344039765; 462193; 517478; 629009; 94831476; 244840387; 574168; 597841; 591186; 451472; 510612; 598551; 90567424; 299606097
Version 1.0
Discipline Chemistry; Life Sciences; Medicine; Natural Sciences