Simulations of membranes and other interfacial systems using P2(1) and Pc periodic boundary conditions

We demonstrate the ease and utility of simulating heterogeneous interfacial systems with P2(1) and Pc periodic boundary conditions which allow, for example, lipids in a membrane to switch leaflets. In preliminary tests, P2(1) was shown to yield equivalent results to P1 in simulations of bulk water,...

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Veröffentlicht in:	Biophysical journal 2002-05, Vol.82 (5), p.2317-2325
Hauptverfasser:	Dolan, Elizabeth A, Venable, Richard M, Pastor, Richard W, Brooks, Bernard R
Format:	Artikel
Sprache:	eng
Schlagworte:	1,2-Dipalmitoylphosphatidylcholine - chemistry Binding Sites Computer Simulation Lipid Bilayers - chemistry Lipids Membranes Membranes, Artificial Models, Molecular Molecular Conformation Octanes - chemistry Phosphatidylcholines - chemistry Software Structure-Activity Relationship Water Water - chemistry
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