π§ Is your MD simulation lying to you because of the water model you picked?
π Impact of water models on the structure and dynamics of enzyme tunnels. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2024.10.051
π CSBJ: https://www.csbj.org/
#ComputationalBiology #MolecularDynamics #Enzymology #StructuralBiology #ProteinEngineering #Biophysics #WaterModels #EnzymeTunnels #MolecularSimulation #ProteinDynamics
Functional relationships reveal differences in the #water cycle representation of #global #watermodels
https://www.nature.com/articles/s44221-023-00160-y
Functional relationships reveal differences in the water cycle representation of global water models - Nature Water
Global water models are important tools for understanding the water cycle. This study evaluates eight global water models by focusing on functional relationships that capture the spatial co-variability of forcing and response variables.
CSBJ
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