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Journal of Molecular Biology, ISSN 0022-2836, 06/2017, Volume 429, Issue 12, p. 1840
The [mu]-opioid receptor (MOPr) is a clinically important G protein-coupled receptor that couples to G.sub.i/o proteins and arrestins. At present, the receptor... 
Molecular dynamics | G proteins | Buprenorphine | Analysis | Membrane proteins | Luciferase | Physiological aspects | Fluorescence
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 08/2017, Volume 114, Issue 34, p. 9014
The formation of quasi-spherical cages from protein building blocks is a remarkable self-assembly process in many natural systems, where a small number of... 
Studies | Proteins | Self assembly | Self-assembly | Packing | Shells | Surface properties | Spherical shells | Cages | Symmetry | Icosahedral phase | Design optimization
Journal Article
Chemical Science, ISSN 2041-6520, 2017, Volume 8, Issue 9, pp. 6389 - 6399
Overall inversion in fused cyclohexane oligomers 2, 3, and 4 (all based on cis-decalin 1) occurs by a rolling process involving no more than two adjacent rings... 
RACEMIZATION BARRIERS | HELICENES | FORCE-FIELD CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | DECALIN | TRANSOID-CIS-PERHYDROANTHRACENE
Journal Article
Chemical Science, ISSN 2041-6520, 9/2017, Volume 8, Issue 9, pp. 6389 - 6399
Overall inversion in fused cyclohexane oligomers 2 , 3 , and 4 (all based on cis -decalin 1 ) occurs by a rolling process involving no more than two adjacent... 
Chemistry
Journal Article
Nature Chemistry, ISSN 1755-4330, 05/2017, Volume 9, Issue 5, p. 411
  The fabrication of monodisperse transmembrane barrels formed from short synthetic peptides has not been demonstrated previously. This is in part because of... 
Journal Article
ISSN 2041-6520, 8/2017, Volume 8, Issue 9, pp. 6389 - 6399
Overall inversion in fused cyclohexane oligomers 2 , 3 , and 4 (all based on cis -decalin 1 ) occurs by a rolling process involving no more than two adjacent... 
Journal Article
Biophysical Journal, ISSN 0006-3495, 01/2015, Volume 108, Issue 2, pp. 467a - 467a
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2017, Volume 13, Issue 11, p. 5683
For molecular dynamics simulations of biological membrane systems to live up to the potential of providing accurate atomic level detail into membrane... 
Deuterium | Nuclear magnetic resonance--NMR | Computer simulation | Tools | Molecular dynamics | Chain scission | Chains | Lipids | Order parameters | Parameter identification | Carbon | Molecular chains | Simulation | Computation | Chain dynamics | Software
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 1, pp. 137 - 147
Understanding the assembly and dynamics of protein-based supramolecular capsids and cages is of fundamental importance and could lead to applications in... 
Proteins | Drug delivery systems | Aqueous solutions | Peptides | Dynamic stability | Assembling | Molecular dynamics | Cages | Porosity | Assemblies
Journal Article
Angewandte Chemie, ISSN 0044-8249, 07/2019, Volume 131, Issue 28, pp. 9499 - 9503
The widely expressed G‐protein coupled receptors (GPCRs) are versatile signal transducer proteins that are attractive drug targets but structurally challenging... 
G-Protein-gekoppelter Rezeptor | Konformationsflexibilität | NMR-Spektroskopie | Inaktiver Zustand | Molekulardynamik | Proteins | Molecular dynamics | Nuclear magnetic resonance spectroscopy | Adenosine | Magnetic resonance spectroscopy | Receptors | Nuclear magnetic resonance--NMR | Aminotriazole | NMR spectroscopy
Journal Article
Science, ISSN 0036-8075, 10/2014, Volume 346, Issue 6208, p. 485
The design of protein sequences that fold into prescribed de novo structures is challenging. General solutions to this problem require geometric descriptions... 
Amino acid sequence | Protein research | Research | Proteins | X rays | Protein folding | Crystal structure
Journal Article
Biophysical Journal, ISSN 0006-3495, 11/2014, Volume 107, Issue 10, p. L25
  Relaxation of a hERG K+ channel model during molecular-dynamics simulation in a hydrated POPC bilayer was accompanied by transitions of an arginine gating... 
Proteins | Membranes | Computer simulation | Biophysics | Biosensors
Journal Article
Nature Chemical Biology, ISSN 1552-4450, 09/2015, Volume 11, Issue 9, p. 741
Journal Article
PLoS Computational Biology, ISSN 1553-734X, 04/2015, Volume 11, Issue 4
  Antimicrobial peptides are small, cationic proteins that can induce lysis of bacterial cells through interaction with their membranes. Different mechanisms... 
Solvents | Membranes | Polypeptides | Simulation | E coli | Colleges & universities | Bacteria | Antimicrobial agents | Lipids | Fatty acids | Bacteriology | Apoptosis | Computer simulation | Peptides | Insertion | Molecular dynamics | Mathematical models | Antiinfectives and antibacterials
Journal Article
Biophysical Journal, ISSN 0006-3495, 02/2014, Volume 106, Issue 4, p. 824
  We have previously shown that FKBP12 associates with RyR2 in cardiac muscle and that it modulates RyR2 function differently to FKBP12.6. We now investigate... 
Proteins | Musculoskeletal system | Genotype & phenotype | Amino acids | Biophysics | Mutation
Journal Article
Nature Chemical Biology, ISSN 1552-4450, 03/2015, Volume 11, Issue 3, p. 221
  The noncovalent forces that stabilize protein structures are not fully understood. One way to address this is to study equilibria between unfolded states and... 
Peptides | Molecular structure | Protein folding | Electrostatics
Journal Article
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