Simulating botulinum neurotoxin with constant pH molecular dynamics in Generalized Born implicit solvent

A new method was proposed by Mongan et al. for constant pH molecular dynamics simulation and was implemented in AMBER 8 package. Protonation states are modeled with different charge sets, and titrating residues are sampled from a Boltzmann distribution of protonation states. The simulation periodica...

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Veröffentlicht in:	Computer physics communications 2007-07, Vol.177 (1), p.210-213
Hauptverfasser:	Chen, Yongzhi, Chen, Xin, Deng, Yuefan
Format:	Artikel
Sprache:	eng
Schlagworte:	Botulinum neurotoxin Constant pH molecular dynamics Generalized Born method
Online-Zugang:	Volltext
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