How Robust Are Protein Folding Simulations with Respect to Force Field Parameterization?

Molecular dynamics simulations hold the promise of providing an atomic-level description of protein folding that cannot easily be obtained from experiments. Here, we examine the extent to which the molecular mechanics force field used in such simulations might influence the observed folding pathways...

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Veröffentlicht in:	Biophysical journal 2011-05, Vol.100 (9), p.L47-L49
Hauptverfasser:	Piana, Stefano, Lindorff-Larsen, Kresten, Shaw, David E.
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Atoms & subatomic particles Biomechanical Phenomena Biophysical Letter Computer Simulation Kinetics mechanics Microfilament Proteins - chemistry Microfilament Proteins - metabolism molecular dynamics Molecular structure Protein Folding Protein Structure, Secondary Simulation Thermodynamics
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