Molecular Dynamics in Polymers Studied by Multidimensional Solid-State NMR

1994 ◽  
pp. 113-153 ◽  
Author(s):  
B. F. Chmelka ◽  
K. Schmidt-Rohr ◽  
H. W. Spiess
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Solid State Nmr

Lipid Dynamics Studied by Calculation of 31P Solid-State NMR Spectra Using Ensembles from Molecular Dynamics Simulations

2014 ◽  
Vol 118 (19) ◽  
pp. 5119-5129 ◽  
Author(s):  
Sara K. Hansen ◽  
Mikkel Vestergaard ◽  
Lea Thøgersen ◽  
Birgit Schiøtt ◽  
Niels Chr. Nielsen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Molecular Dynamics Simulations ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
Lipid Dynamics ◽  
Dynamics Simulations

scholarly journals The Dynamics of the Neuropeptide Y Receptor Type 1 Investigated by Solid-State NMR and Molecular Dynamics Simulation

Molecules ◽  
2020 ◽  
Vol 25 (23) ◽  
pp. 5489
Author(s):  
Alexander Vogel ◽  
Mathias Bosse ◽  
Marcel Gauglitz ◽  
Sarah Wistuba ◽  
Peter Schmidt ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Neuropeptide Y ◽  
Solid State Nmr ◽  
Bound State ◽  
Receptor Activation ◽  
Order Parameters ◽  
Dynamics Simulation ◽  
15N Nmr

We report data on the structural dynamics of the neuropeptide Y (NPY) G-protein-coupled receptor (GPCR) type 1 (Y1R), a typical representative of class A peptide ligand GPCRs, using a combination of solid-state NMR and molecular dynamics (MD) simulation. First, the equilibrium dynamics of Y1R were studied using 15N-NMR and quantitative determination of 1H-13C order parameters through the measurement of dipolar couplings in separated-local-field NMR experiments. Order parameters reporting the amplitudes of the molecular motions of the C-H bond vectors of Y1R in DMPC membranes are 0.57 for the Cα sites and lower in the side chains (0.37 for the CH2 and 0.18 for the CH3 groups). Different NMR excitation schemes identify relatively rigid and also dynamic segments of the molecule. In monounsaturated membranes composed of longer lipid chains, Y1R is more rigid, attributed to a higher hydrophobic thickness of the lipid membrane. The presence of an antagonist or NPY has little influence on the amplitude of motions, whereas the addition of agonist and arrestin led to a pronounced rigidization. To investigate Y1R dynamics with site resolution, we conducted extensive all-atom MD simulations of the apo and antagonist-bound state. In each state, three replicas with a length of 20 μs (with one exception, where the trajectory length was 10 μs) were conducted. In these simulations, order parameters of each residue were determined and showed high values in the transmembrane helices, whereas the loops and termini exhibit much lower order. The extracellular helix segments undergo larger amplitude motions than their intracellular counterparts, whereas the opposite is observed for the loops, Helix 8, and termini. Only minor differences in order were observed between the apo and antagonist-bound state, whereas the time scale of the motions is shorter for the apo state. Although these relatively fast motions occurring with correlation times of ns up to a few µs have no direct relevance for receptor activation, it is believed that they represent the prerequisite for larger conformational transitions in proteins.

Solid State NMR Investigation of the Molecular Dynamics of Cocoon Silks Produced by DifferentBombyx mori(Lepidoptera) Strains

2006 ◽  
Vol 7 (4) ◽  
pp. 1266-1273 ◽  
Author(s):  
Silvia Borsacchi ◽  
Silvia Cappellozza ◽  
Donata Catalano ◽  
Marco Geppi ◽  
Vincenzo Ierardi
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Solid State Nmr

Solid-state NMR studies of the molecular dynamics and phase behavior of mixed-chain phosphatidylcholines

Biochemistry ◽  
1984 ◽  
Vol 23 (9) ◽  
pp. 1988-1993 ◽  
Author(s):  
B. A. Lewis ◽  
S. K. Das Gupta ◽  
R. G. Griffin
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Phase Behavior ◽  
Solid State Nmr ◽  
Nmr Studies

Ferrocene Adsorbed on Silica and Activated Carbon Surfaces: A Solid-State NMR Study of Molecular Dynamics and Surface Interactions

2020 ◽  
Vol 39 (7) ◽  
pp. 1080-1091 ◽  
Author(s):  
Patrick J. Hubbard ◽  
Jordon W. Benzie ◽  
Vladimir I. Bakhmutov ◽  
Janet Blümel
Keyword(s):  
Molecular Dynamics ◽  
Activated Carbon ◽  
Solid State ◽  
Solid State Nmr ◽  
Surface Interactions ◽  
Nmr Study ◽  
Carbon Surfaces

scholarly journals Acylated Lactoferrin Peptides Using Solid State NMR and All-Atom Molecular Dynamics Simulations

2010 ◽  
Vol 98 (3) ◽  
pp. 92a
Author(s):  
Tod D. Romo ◽  
Alan Grossfield ◽  
Laura Bradney ◽  
Denise V. Greathouse
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Molecular Dynamics Simulations ◽  
Solid State Nmr ◽  
Dynamics Simulations

Morphology and molecular dynamics of hard α-keratin based micro-tubes by 1H and 13C solid-state NMR

2011 ◽  
Vol 517 (1-3) ◽  
pp. 86-91 ◽  
Author(s):  
Lavinia Utiu ◽  
Dan E. Demco ◽  
Radu Fechete ◽  
Martin Möller ◽  
Crisan Popescu
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Solid State Nmr
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