Challenges in numerical simulations of solid-state NMR experiments: Spin exchange pulse sequences.
Solid State Nucl Magn Reson. 2011 Feb 1;
Authors: Vosegaard T
While simulations are essential for interpretation of solid-state NMR experiments, large spin systems involved in e.g. spin-diffusion experiments and/or dynamic effects like chemical exchange pose great challenges for the numerical simulations, where we typically want to include effects of finite pulses and other external manipulations in the simulation. In this paper, these topics are reviewed and addressed by simple numerical simulations. The numerical simulations comprise a 2-spin simulation of (2)H two-site jumps and a 332-spin simulation of a CHHC experiment for a small protein.
PMID: 21330113 [PubMed - as supplied by publisher]
SIMPSON - An important driver for numerical simulations in solid-state NMR spectroscopy.
SIMPSON - An important driver for numerical simulations in solid-state NMR spectroscopy.
SIMPSON - An important driver for numerical simulations in solid-state NMR spectroscopy.
J Magn Reson. 2011 Sep 6;
Authors: Bak M, Rasmussen JT, Nielsen NC
Abstract
We present a historical recollection on the development of the software package SIMPSON (SIMulation Package for SOlid-state Nmr). This covers a brief description of the underlying ideas and events leading to creation of SIMPSON and numerous auxiliary programs as well as comments on its...
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Molecular simulations and solid-state NMR investigate dynamical structure in rhodopsin activation.
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Biochim Biophys Acta. 2011 Aug 8;
Authors: Mertz B, Struts AV, Feller SE, Brown MF
Abstract
Rhodopsin has served as the primary model for studying G protein-coupled receptors (GPCRs)-the largest group in the human genome, and consequently a primary target for pharmaceutical development. Understanding the functions and activation mechanisms of...
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08-20-2011 03:31 PM
Membrane binding of an acyl-lactoferricin B antimicrobial peptide from solid-state NMR experiments and molecular dynamics simulations.
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Biochim Biophys Acta. 2011 Aug;1808(8):2019-30
Authors: Romo TD, Bradney LA, Greathouse DV, Grossfield A
Abstract
One approach to the growing health problem of antibiotic resistant bacteria is the development of antimicrobial peptides (AMPs) as alternative treatments. The...
Irregular structure of the HIV fusion peptide in membranes demonstrated by solid-state NMR and MD simulations.
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Irregular structure of the HIV fusion peptide in membranes demonstrated by solid-state NMR and MD simulations.
Eur Biophys J. 2011 Jan 28;
Authors: Grasnick D, Sternberg U, Strandberg E, Wadhwani P, Ulrich AS
To better understand peptide-induced membrane fusion at a molecular level, we set out to determine the structure of the fusogenic peptide FP23 from the HIV-1 protein gp41 when bound to a lipid bilayer. An established solid-state...
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01-29-2011 12:35 PM
[NMR paper] Probing conformational disorder in neurotensin by two-dimensional solid-state NMR and comparison to molecular dynamics simulations.
Probing conformational disorder in neurotensin by two-dimensional solid-state NMR and comparison to molecular dynamics simulations.
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Biophys J. 2005 Sep;89(3):2113-20
Authors: Heise H, Luca S, de Groot BL, Grubmüller H, Baldus M
An approach is introduced to characterize conformational ensembles of intrinsically unstructured peptides on the atomic level using two-dimensional solid-state NMR data and...
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12-01-2010 06:56 PM
[NMR paper] Improved pulse sequences for pure exchange solid-state NMR spectroscopy.
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Magn Reson Chem. 2004 Feb;42(2):285-90
Authors: Vosegaard T, Nielsen NC
Spin-exchange experiments are useful for improving the resolution and establishment of sequential assignments in solid-state NMR spectra of uniformly (15)N-labeled proteins oriented macroscopically in phospholipid bilayers. To exploit this advantage fully, it is crucial that the diagonal peaks in the...
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[Question from NMRWiki Q&A forum] 2D pulse sequences for NMR of protein/peptide complexes?
2D pulse sequences for NMR of protein/peptide complexes?
Hello, I am looking for some 15N/13C-filtered 2D NOESY and 2D TOCSY pulse sequences to run on a Varian 600. Does anyone have any ideas where I would get some tried and tested pulse sequence input files?
Check if somebody has answered this question on NMRWiki QA forum
Challenges in numerical simulations of solid-state NMR experiments: Spin exchange pulse sequences.
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