The water R1(ω) NMRD profiles of a hydrated protein from molecular dynamics simulation
2013 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 15, no 33, 14089-14097 p.Article in journal (Refereed) Published
The hydration of a protein, peroxiredoxin 5, is obtained from a molecular dynamics simulation and compared with the picture of hydration which is obtained by analysing the water proton R1 NMRD profiles using a generally accepted relaxation model [K. Venu, V.P. Denisov and B. Halle, J. Am. Chem. Soc. 119,3122(1997)]. The discrepancy between the hydration pictures derived from the water R1(ω 0)-NMRD profiles and MD is relevant in a discussion of the factors behind the stretched NMRD profile, the distribution of orientationalorder parameters and residence times of buried water used in the NMRD model.
Place, publisher, year, edition, pages
RSC Publishing, 2013. Vol. 15, no 33, 14089-14097 p.
IdentifiersURN: urn:nbn:se:umu:diva-73724DOI: 10.1039/C3CP51147BISI: 000322517800041OAI: oai:DiVA.org:umu-73724DiVA: diva2:633460