Irregular structure of the HIV fusion peptide in membranes demonstrated by solid-state NMR and MD simulations

2011 ◽  
Vol 40 (4) ◽  
pp. 529-543 ◽  
Author(s):  
Dorit Grasnick ◽  
Ulrich Sternberg ◽  
Erik Strandberg ◽  
Parvesh Wadhwani ◽  
Anne S. Ulrich
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Md Simulations ◽  
Fusion Peptide ◽  
Irregular Structure

Best of Two Worlds? How MD Simulations of Amphiphilic Helical Peptides in Membranes Can Complement Data from Oriented Solid-State NMR

2018 ◽  
Vol 14 (11) ◽  
pp. 6002-6014 ◽  
Author(s):  
Sabine Reißer ◽  
Erik Strandberg ◽  
Thomas Steinbrecher ◽  
Marcus Elstner ◽  
Anne S. Ulrich
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Md Simulations ◽  
Helical Peptides

Model-free estimation of the effective correlation time for C–H bond reorientation in amphiphilic bilayers: 1H–13C solid-state NMR and MD simulations

2015 ◽  
Vol 142 (4) ◽  
pp. 044905 ◽  
Author(s):  
Tiago Mendes Ferreira ◽  
O. H. Samuli Ollila ◽  
Roberta Pigliapochi ◽  
Aleksandra P. Dabkowska ◽  
Daniel Topgaard
Keyword(s):  
Solid State ◽  
Correlation Time ◽  
Solid State Nmr ◽  
Md Simulations ◽  
Model Free

scholarly journals A combination of solid-state NMR and MD simulations reveals the binding mode of a rhomboid protease inhibitor

2021 ◽  
Author(s):  
Claudia Bohg ◽  
Carl Öster ◽  
Tillmann Utesch ◽  
Susanne Bischoff ◽  
Sascha Lange ◽  
...  
Keyword(s):  
Solid State ◽  
Protease Inhibitor ◽  
Solid State Nmr ◽  
Md Simulations ◽  
Binding Mode ◽  
Selective Inhibitors ◽  
Intramembrane Proteolysis ◽  
Rhomboid Protease ◽  
Intramembrane Proteases ◽  
Pharmacological Targets

Intramembrane proteolysis plays a fundamental role in many biological and pathological processes. Intramembrane proteases thus represent promising pharmacological targets, but few selective inhibitors have been identified. This is in contrast...

scholarly journals Ceramide–lipid interactions studied by MD simulations and solid-state NMR

2014 ◽  
Vol 1838 (10) ◽  
pp. 2511-2519 ◽  
Author(s):  
Bercem Dutagaci ◽  
Johanna Becker-Baldus ◽  
José D. Faraldo-Gómez ◽  
Clemens Glaubitz
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Md Simulations ◽  
Lipid Interactions
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