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Items: 1 to 20 of 148

1.

Simulation vs. reality: a comparison of in silico distance predictions with DEER and FRET measurements.

Klose D, Klare JP, Grohmann D, Kay CW, Werner F, Steinhoff HJ.

PLoS One. 2012;7(6):e39492. doi: 10.1371/journal.pone.0039492. Epub 2012 Jun 25.

2.

Structural refinement from restrained-ensemble simulations based on EPR/DEER data: application to T4 lysozyme.

Islam SM, Stein RA, McHaourab HS, Roux B.

J Phys Chem B. 2013 May 2;117(17):4740-54. doi: 10.1021/jp311723a. Epub 2013 Apr 11.

3.

Full Atom Simulations of Spin Label Conformations.

Fajer P, Fajer M, Zawrotny M, Yang W.

Methods Enzymol. 2015;563:623-42. doi: 10.1016/bs.mie.2015.07.030. Epub 2015 Sep 11.

4.

Explicit treatment of spin labels in modeling of distance constraints from dipolar EPR and DEER.

Sale K, Song L, Liu YS, Perozo E, Fajer P.

J Am Chem Soc. 2005 Jul 6;127(26):9334-5.

PMID:
15984837
5.

Structural heterogeneity and quantitative FRET efficiency distributions of polyprolines through a hybrid atomistic simulation and Monte Carlo approach.

Hoefling M, Lima N, Haenni D, Seidel CA, Schuler B, Grubmüller H.

PLoS One. 2011;6(5):e19791. doi: 10.1371/journal.pone.0019791. Epub 2011 May 24.

6.

Conformational dynamics of nucleic acid molecules studied by PELDOR spectroscopy with rigid spin labels.

Prisner TF, Marko A, Sigurdsson ST.

J Magn Reson. 2015 Mar;252:187-98. doi: 10.1016/j.jmr.2014.12.008. Epub 2015 Jan 20.

PMID:
25701439
7.

EPR Distance Measurements in Native Proteins with Genetically Encoded Spin Labels.

Schmidt MJ, Fedoseev A, Bücker D, Borbas J, Peter C, Drescher M, Summerer D.

ACS Chem Biol. 2015 Dec 18;10(12):2764-71. doi: 10.1021/acschembio.5b00512. Epub 2015 Oct 6.

PMID:
26421438
8.

The double-histidine Cu²⁺-binding motif: a highly rigid, site-specific spin probe for electron spin resonance distance measurements.

Cunningham TF, Putterman MR, Desai A, Horne WS, Saxena S.

Angew Chem Int Ed Engl. 2015 May 18;54(21):6330-4. doi: 10.1002/anie.201501968. Epub 2015 Mar 27.

9.

Modeling structural transitions from the periplasmic-open state of lactose permease and interpretations of spin label experiments.

Zhuang X, Klauda JB.

Biochim Biophys Acta. 2016 Jul;1858(7 Pt A):1541-52. doi: 10.1016/j.bbamem.2016.04.008. Epub 2016 Apr 20.

10.

Parametrization, molecular dynamics simulation, and calculation of electron spin resonance spectra of a nitroxide spin label on a polyalanine alpha-helix.

Sezer D, Freed JH, Roux B.

J Phys Chem B. 2008 May 8;112(18):5755-67. doi: 10.1021/jp711375x. Epub 2008 Apr 16.

11.

Computer Modeling of Spin Labels: NASNOX, PRONOX, and ALLNOX.

Beasley KN, Sutch BT, Hatmal MM, Langen R, Qin PZ, Haworth IS.

Methods Enzymol. 2015;563:569-93. doi: 10.1016/bs.mie.2015.07.021. Epub 2015 Aug 31.

PMID:
26478499
12.

Electron transfer flavoprotein domain II orientation monitored using double electron-electron resonance between an enzymatically reduced, native FAD cofactor, and spin labels.

Swanson MA, Kathirvelu V, Majtan T, Frerman FE, Eaton GR, Eaton SS.

Protein Sci. 2011 Mar;20(3):610-20. doi: 10.1002/pro.595.

13.

Restrained-ensemble molecular dynamics simulations based on distance histograms from double electron-electron resonance spectroscopy.

Roux B, Islam SM.

J Phys Chem B. 2013 May 2;117(17):4733-9. doi: 10.1021/jp3110369. Epub 2013 Apr 11.

14.

Simulating the distance distribution between spin-labels attached to proteins.

Islam SM, Roux B.

J Phys Chem B. 2015 Mar 12;119(10):3901-11. doi: 10.1021/jp510745d. Epub 2015 Feb 18.

15.

Rotamer libraries of spin labelled cysteines for protein studies.

Polyhach Y, Bordignon E, Jeschke G.

Phys Chem Chem Phys. 2011 Feb 14;13(6):2356-66. doi: 10.1039/c0cp01865a. Epub 2010 Nov 30.

PMID:
21116569
16.
17.

Nanometer-scale distance measurements in proteins using Gd3+ spin labeling.

Potapov A, Yagi H, Huber T, Jergic S, Dixon NE, Otting G, Goldfarb D.

J Am Chem Soc. 2010 Jul 7;132(26):9040-8. doi: 10.1021/ja1015662.

PMID:
20536233
18.

Determination of nitroxide spin label conformations via PELDOR and X-ray crystallography.

Abdullin D, Hagelueken G, Schiemann O.

Phys Chem Chem Phys. 2016 Apr 21;18(15):10428-37. doi: 10.1039/c6cp01307d. Epub 2016 Mar 31.

PMID:
27029516
19.

Rotameric preferences of a protein spin label at edge-strand β-sheet sites.

Cunningham TF, Pornsuwan S, Horne WS, Saxena S.

Protein Sci. 2016 May;25(5):1049-60. doi: 10.1002/pro.2918. Epub 2016 Mar 21.

20.

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