Molecular dynamics article enzyme active site unclassified drug ATP binding Activation loops Active site Adenosine Triphosphate Allosteric Regulation Amino acids Binding energy Biocatalysis Bound state Catalyst activity Catalytic Domain Catalytic activity Computer Simulation Conformational change Correlated dynamics Docking Docking sites Dynamical fluctuations Dynamics Electron-Transferring Flavoproteins Electrons Enzyme Activation Enzymes Escherichia coli Escherichia coli Proteins Eukaryota