Proteins are inherently dynamic and their internal motions are essential for biological function. Protein motions cover a broad range of timescales: 10^(-14)-10 s, spanning from sub-picosecond vibrational motions of atoms via microsecond loop conformational rearrangements to millisecond large amplitude domain reorientations. Observing protein dynamics over all timescales and connecting motions and structure to biological mechanisms requires integration of multiple experimental and computational...
[NMR paper] VH -VL interdomain dynamics observed by computer simulations and NMR.
VH -VL interdomain dynamics observed by computer simulations and NMR.
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Proteins. 2020 07;88(7):830-839
Authors: Fernández-Quintero ML, Hoerschinger VJ, Lamp LM, Bujotzek A, Georges G, Liedl KR
Abstract
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[NMR paper] Characterizing Protein Dynamics with NMR R 1? Relaxation Experiments.
Characterizing Protein Dynamics with NMR R 1? Relaxation Experiments.
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Methods Mol Biol. 2018;1688:205-221
Authors: Massi F, Peng JW
Abstract
The measurement of R1? , the longitudinal relaxation rate constant in the rotating frame, is one of the few available methods to characterize the ?s-ms functional dynamics...
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Characterizing Protein Dynamics with Integrative Useof Bulk and Single-Molecule Techniques
Characterizing Protein Dynamics with Integrative Useof Bulk and Single-Molecule Techniques
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Biochemistry
DOI: 10.1021/acs.biochem.7b00817
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[NMR paper] CryoEM Structure Refinement by Integrating NMR Chemical Shifts with Molecular Dynamics Simulations.
CryoEM Structure Refinement by Integrating NMR Chemical Shifts with Molecular Dynamics Simulations.
Related Articles CryoEM Structure Refinement by Integrating NMR Chemical Shifts with Molecular Dynamics Simulations.
J Phys Chem B. 2017 Feb 09;:
Authors: Perilla JR, Zhao G, Lu M, Ning J, Hou G, Byeon IL, Gronenborn AM, Polenova T, Zhang P
Abstract
Single particle cryoEM has emerged as a powerful method for structure determination of proteins and complexes, complementing X-ray crystallography and NMR spectroscopy. Yet, for many...
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Combining NMR and Computer Simulations to Evaluate Cdc25B Protein Flexibility
Combining NMR and Computer Simulations to Evaluate Cdc25B Protein Flexibility
Publication date: 28 January 2014
Source:Biophysical Journal, Volume 106, Issue 2, Supplement 1</br>
Author(s): Raphael S. Sayegh , Fabio K. Tamaki , Sandro R. Marana , Roberto K. Salinas , Guilherme M. Arantes</br>
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[NMR paper] Use of 1H NMR spectroscopy and computer simulations To analyze histidine pKa changes
Use of 1H NMR spectroscopy and computer simulations To analyze histidine pKa changes in a protein tyrosine phosphatase: experimental and theoretical determination of electrostatic properties in a small protein.
http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--pubs.acs.org-images-acspubs.jpg Related Articles Use of 1H NMR spectroscopy and computer simulations To analyze histidine pKa changes in a protein tyrosine phosphatase: experimental and theoretical determination of electrostatic properties in a small protein.
Biochemistry. 1997 Sep 30;36(39):11984-94
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Integrative approaches for characterizing protein dynamics: NMR, CryoEM, and computer simulations
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