Computational chemistry

Structural Properties of Protein–Detergent Complexes from SAXS and MD Simulations
In experimental studies of solubilized membrane proteins, the detergent corona influences the protein behavior and the resulting …
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Structural Properties of Protein–Detergent Complexes from SAXS and MD Simulations
g_wham — A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates
The Weighted Histogram Analysis Method (WHAM) is a standard technique used to compute potentials of mean force (PMFs) from a set of …
Jochen Hub, Bert L. de Groot, David van der Spoel
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g_wham — A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates