Microscopic Symmetry Imposed by Rotational Symmetry Boundary Conditions in Molecular Dynamics Simulation
نویسندگان
چکیده
منابع مشابه
Microscopic Symmetry Imposed by Rotational Symmetry Boundary Conditions in Molecular Dynamics Simulation.
A large number of viral capsids, as well as other macromolecular assemblies, have icosahedral structure or structures with other rotational symmetries. This symmetry can be exploited during molecular dynamics (MD) to model in effect the full viral capsid using only a subset of primary atoms plus copies of image atoms generated from rotational symmetry boundary conditions (RSBC). A pure rotation...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2011
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct2000843