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developing a protocol gathering an array of state of-the-art computational techniques: ab initio methods, molecular dynamics, enhanced sampling techniques (metadynamics, umbrella sampling) and machine learning
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nutritional and associated reference databases by integrating new data, ensuring data quality, and evaluating their suitability for analysis. Conduct literature reviews related to studies addressing our
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that reaches its minimum for the equilibrium solvent density and that is equal to the solvation free energy at this minimum. This theory has proved to be competitive with respect to state-of-the-art simulation
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