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- W4311623549 abstract "Weighted ensemble (WE) is an enhanced sampling method based on periodically replicating and pruning trajectories generated in parallel. WE has grown increasingly popular for computational biochemistry problems due, in part, to improved hardware and accessible software implementations. Algorithmic and analytical improvements have played an important role, and progress has accelerated in recent years. Here, we discuss and elaborate on the WE method from a mathematical perspective, highlighting recent results that enhance the computational efficiency. The mathematical theory reveals a new strategy for optimizing trajectory management that approaches the best possible variance while generalizing to systems of arbitrary dimension." @default.
- W4311623549 created "2022-12-27" @default.
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- W4311623549 date "2023-01-05" @default.
- W4311623549 modified "2023-10-17" @default.
- W4311623549 title "Weighted ensemble: Recent mathematical developments" @default.
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- W4311623549 doi "https://doi.org/10.1063/5.0110873" @default.
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