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Biophysical Journal, ISSN 0006-3495, 02/2019, Volume 116, Issue 3, p. 347
Journal Article
Biophysical Journal, ISSN 0006-3495, 02/2019, Volume 116, Issue 3, pp. 183a - 184a
Journal Article
Biophysical Journal, ISSN 0006-3495, 02/2018, Volume 114, Issue 3, pp. 673a - 673a
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 10/2017, Volume 121, Issue 42, pp. 9761 - 9770
Double electron–electron resonance (DEER) spectroscopy is a powerful experimental technique for understanding the conformational heterogeneity of proteins. It... 
DISTANCE MEASUREMENTS | MOLECULAR-DYNAMICS | VARIATIONAL APPROACH | STRUCTURAL BASIS | RESOLUTION | CHEMISTRY, PHYSICAL | ELECTRON-ELECTRON RESONANCE | TRANSPORT CYCLE | T4 LYSOZYME | BETA-ADRENERGIC RECEPTOR | EPR SPECTROSCOPY | Chemical bonds | Molecular dynamics | Usage | Electron-electron interactions | Analysis
Journal Article
Biophysical Journal, ISSN 0006-3495, 02/2017, Volume 112, Issue 3, pp. 16a - 17a
Journal Article
Biophysical Journal, ISSN 0006-3495, 02/2017, Volume 112, Issue 3, pp. 328a - 328a
Journal Article
Nature Communications, ISSN 2041-1723, 03/2014, Volume 5, Issue 1, p. 3397
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 03/2018, Volume 57, Issue 12, pp. 3048 - 3053
Journal Article
Nature Chemistry, ISSN 1755-4330, 01/2014, Volume 6, Issue 1, pp. 15 - 21
Simulations can provide tremendous insight into the atomistic details of biological mechanisms, but micro-to millisecond timescales are historically only... 
MOLECULAR-DYNAMICS | DATABASE | CRYSTAL-STRUCTURE | DOCKING | EQUILIBRIUM | PROTEIN-COUPLED RECEPTORS | ADRENERGIC-RECEPTOR | ALGORITHMS | BETA ADRENOCEPTOR | CHEMISTRY, MULTIDISCIPLINARY | BETA-ADRENERGIC RECEPTOR | Ligands | Markov Chains | Internet | Receptors, G-Protein-Coupled - metabolism
Journal Article
Scientific Reports, ISSN 2045-2322, 12/2018, Volume 8, Issue 1, pp. 17748 - 13
Molecular simulations can be utilized to predict protein structure ensembles and dynamics, though sufficient sampling of molecular ensembles and identification... 
ENSEMBLE | MOLECULAR-DYNAMICS | X-RAY SOLUTION | SMALL-ANGLE SCATTERING | MECHANISM | MULTIDISCIPLINARY SCIENCES | KINASE | CONFORMATIONAL DYNAMICS | SIMULATION | MARKOV STATE MODELS | Proteins | X-ray scattering | Simulation | Sampling | Protein structure
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 03/2018, Volume 57, Issue 12, p. n/a
Allosteric Modulators In their Communication on page 3048 ff., D. Shukla et al. determine the free energy barriers for Na+ ion binding to the allosteric site... 
sodium | molecular dynamics | signal transduction | G-protein-coupled receptors | allosteric modulators | Molecular dynamics | Cellular signal transduction | Binding | Receptors | Allosteric properties | Sodium | Markov chains | Free energy | Modulators
Journal Article
Geomatics, Natural Hazards and Risk, ISSN 1947-5705, 12/2017, Volume 8, Issue 2, pp. 309 - 327
Journal Article
Molecular Simulation, ISSN 0892-7022, 07/2018, Volume 44, Issue 11, pp. 891 - 904
Journal Article
Nature Communications, ISSN 2041-1723, 04/2016, Volume 7, Issue 1, p. 10910
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 8/2016, Volume 113, Issue 33, pp. 9193 - 9198
Journal Article
Scientific Reports, ISSN 2045-2322, 12/2017, Volume 7, Issue 1, pp. 12700 - 13
One of the major challenges in atomistic simulations of proteins is efficient sampling of pathways associated with rare conformational transitions. Recent... 
MOLECULAR-DYNAMICS | CONFORMATIONAL ENSEMBLES | COEVOLUTION | AMBER | CRYSTAL-STRUCTURE | SIDE-CHAIN | MULTIDISCIPLINARY SCIENCES | BIOMOLECULAR SIMULATION | COMPLETENESS | MARKOV STATE MODELS | STRUCTURE PREDICTION | Proteins | Protein folding | Evolution | Molybdopterin | Adrenergic receptors | Sampling | Protein structure | Dimerization | Crystal structure
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 01/2018, Volume 122, Issue 3, pp. 1017 - 1025
Understanding of protein conformational dynamics is essential for elucidating molecular origins of protein structure–function relationship. Traditionally,...