期刊
JOURNAL OF CHEMICAL PHYSICS
卷 117, 期 9, 页码 4602-4615出版社
AMER INST PHYSICS
DOI: 10.1063/1.1494417
关键词
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We discuss how protein structure prediction schemes may be refined via a cumulant expansion approach using optimization criteria motivated by energy landscape ideas. The approach is advantageously combined with a free energy profile analysis based on multiple histogram sampling methods, which enables a quantitative assessment of the effects of refinement on the energy landscape to be made. The approach is widely applicable, but is illustrated here for a previously described prediction scheme intended for use in the absence of any known homology information. The relationship to previous optimization schemes is discussed. (C) 2002 American Institute of Physics.
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