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- W3152974113 abstract "The Bennett Acceptance Ratio (BAR) method is widely used to estimate the free energy difference between two given states of a many-body system, such as a macromolecule, where Molecular Dynamics or Monte Carlo simulations are typically used for sampling. Because insufficient phase space overlap of the two states can lead to large biases in the results, the calculation is commonly split up into several smaller steps using intermediate states defined along a so-called morphing path — typically a linear interpolation between the start and the end states' Hamiltonians. Here, using BAR, we develop an optimization scheme to find the path that yields the most accurate free energy values from the much more general class of paths that includes also non-linear interpolations. For a broad range of one-dimensional test systems, we show that the free energy sampling error can be decreased by 25% to 35% compared to linear interpolations, with a theoretical upper limit of 50%. Further, correlations arising from using the same sample in one state to evaluate differences to more than one other state can be taken into account. Finally, we demonstrate that the optimization is still valid for a large number of intermediate states with very sparse sampling for each, enabling further optimization by trading off sampling versus number of intermediate states." @default.
- W3152974113 created "2021-04-26" @default.
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- W3152974113 date "2019-02-01" @default.
- W3152974113 modified "2023-09-26" @default.
- W3152974113 title "Determining Free Energy Differences Through Non-Linear Morphing" @default.
- W3152974113 doi "https://doi.org/10.1016/j.bpj.2018.11.784" @default.
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