How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach.

J Chem Inf Model · 2023 · PMC10369488 · PMID 37428724

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closest p

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quite significantno p-value reported

Indeed, for HIV-1 protease, the original paper showing 26 kJ/mol of recovery error, which should be contrasted with the Δ E of activation (around 66 kJ/mol), seems quite significant.

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