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Acetylation as a Trigger of Conformational Changes in PFL Catalysis

Comparison of the free energy profiles derived for the entrance of the second substrate - coenzyme A, into the active site of pyruvate formate-lyase. Potential of mean force for this process was estimated from molecular dynamics simulations using modern approaches in free energy calculations.

pyruvate formate lyase; acetlyation; coA; molecular dynamics; free energy calculations

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