The Good, the Bad, and the Ugly: “HiPen”, a New Dataset for Validating (S)QM/MM Free Energy Simulations

The Good, the Bad, and the Ugly: “HiPen”, a New Dataset for Validating (S)QM/MM Free Energy Simulations

Indirect (S)QM/MM free energy simulations (FES) are vital to efficiently incorporating sufficient sampling and accurate (QM) energetic evaluations when estimating free energies of practical/experimental interest. Connecting between levels of theory, i.e., calculating <inline-formula> <math...

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Bibliographic Details
Main Authors: Fiona L. Kearns, Luke Warrensford, Stefan Boresch, H. Lee Woodcock
Format: Article
Language:English
Published: MDPI AG 2019-02-01
Series:Molecules
Subjects:
indirect free energy simulations
quantum mechanical molecular mechanical hybrid modeling
free energy perturbation
nonequilibrium work simulations
Bennett’s acceptance ratio
Jarzynski’s equation
Crooks’ equation
Online Access:https://www.mdpi.com/1420-3049/24/4/681

Internet

https://www.mdpi.com/1420-3049/24/4/681

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