Impact of Replicas and Simulation Length on In Silico Behaviors of a Protein Domain
Arumay Biswas,
Riley K. Eisert‐Sasse,
C. Denise Okafor
Abstract:Molecular dynamics (MD) simulations are a powerful tool for life sciences, valuable for their ability to capture atomic‐level behavior of molecules over time. To advance knowledge on reasonable timescales, researchers must optimize the amount of useful information extracted from simulation data while frugally managing computational resources. They must balance trajectory lengths and number of replicas, with the aim of maximizing conformational sampling. Identifying this balance is not always intuitive, and lac… Show more
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