AMBERff at Scale: Multimillion-Atom Simulations with AMBER Force Fields in NAMD

All-atom molecular dynamics (MD) simulations are an essential structural biology technique with increasing application to multimillion-atom systems, including viruses and cellular machinery. Classical MD simulations rely on parameter sets, such as the AMBER family of force fields (AMBERff), to accur...

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Veröffentlicht in:	Journal of chemical information and modeling 2024-01, Vol.64 (2), p.543-554
Hauptverfasser:	Antolínez, Santiago, Jones, Peter Eugene, Phillips, James C., Hadden-Perilla, Jodi A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Computational Biochemistry Molecular dynamics Molecular motion Potential energy Simulation
Online-Zugang:	Volltext
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