Analysis of changes of cavity volumes in predefined directions of protein motions and cavity flexibility

Dynamics of protein cavities associated with protein fluctuations and conformational plasticity is essential for their biological function. NMR ensembles, molecular dynamics (MD) simulations, and normal mode analysis (NMA) provide appropriate frameworks to explore functionally relevant protein dynam...

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Veröffentlicht in:	Journal of computational chemistry 2022-03, Vol.43 (6), p.391-401
Hauptverfasser:	Barletta, German P., Barletta, Matias, Saldaño, Tadeo E., Fernandez‐Alberti, Sebastian
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms cavities Computational Chemistry ErbB Receptors - chemistry Flexibility Growth factors Holes Homology Models, Molecular Molecular dynamics Molecular Dynamics Simulation NMA NMR Normal Mode Analysis Nuclear magnetic resonance PCA Principal Component Analysis Principal components analysis protein cavity Protein Conformation Proteins Robustness (mathematics) Websites
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