A GRID-Derived Water Network Stabilizes Molecular Dynamics Computer Simulations of a Protease

Structural water molecules are crucial for the stability and function of proteins. Recently, we presented a molecular dynamics (MD) study on blood coagulation factor Xa (fXa) to investigate the effect of water molecules on the flexibility of the protein structure. We showed that neglecting important...

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Veröffentlicht in:	Journal of chemical information and modeling 2011-11, Vol.51 (11), p.2860-2867
Hauptverfasser:	Wallnoefer, Hannes G, Liedl, Klaus R, Fox, Thomas
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Applied sciences Biological and medical sciences Computational Biology - methods Computational Chemistry Computer science control theory systems Computer systems and distributed systems. User interface Crystallography, X-Ray Exact sciences and technology Factor Xa - chemistry Factor Xa - metabolism Fundamental and applied biological sciences. Psychology Humans Information Models, Molecular Molecular biophysics Molecular Dynamics Simulation Molecules Protein Binding Proteins Simulation Software Structure in molecular biology Thermodynamics Tridimensional structure Water - chemistry Water - metabolism X-rays
Online-Zugang:	Volltext
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