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Efficient Determination of Free Energy Landscapes in Multiple Dimensions from Biased Umbrella Sampling Simulations Using Linear Regression

[Image: see text] The weighted histogram analysis method (WHAM) is a standard protocol for postprocessing the information from biased umbrella sampling simulations to construct the potential of mean force with respect to a set of order parameters. By virtue of the WHAM equations, the unbiased densit...

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Detalles Bibliográficos
Autores principales:	Meng, Yilin, Roux, Benoît
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2015
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4894281/ https://www.ncbi.nlm.nih.gov/pubmed/26574437 http://dx.doi.org/10.1021/ct501130r

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