Hydrogen bonding data from molecular dynamics simulations.
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Hydrogen bonding data from molecular dynamics simulations.
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2025-05-05
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MM/GBSA binding free energy composition. Major contributions are highlighted in bold text. MM contributions: Molecular mechanics contributions represent the internal and intermolecular energies of the molecular system in a vacuum or in an explicit solvent. PB contributions: The Poisson-Boltzmann equation is used to represent solvation effects, particularly electrostatic solvation, utilizing an implicit solvent model. It is calculated as: ΔG = ΔGMM +ΔGPB. The Cluster Fracc. The column represents the percentage of time that the cluster is present in the entire 300 ns trajectory.
MM/GBSA binding free energy composition. Major contributions are highlighted in bold text. MM contributions: Molecular mechanics contributions represent the internal and intermolecular energies of the
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