Fig. 4: MD simulation of the AKR–3,5-BTAP binding complex. | Nature Communications

Fig. 4: MD simulation of the AKR–3,5-BTAP binding complex.

From: Cofactor-independent photo-enzymatic reductions with water mediated by reductive graphene quantum dots

Fig. 4

a Equilibrated binding conformation of AKR–3,5-BTAP, (b) RMSD profiles of the binding components, (c) Profile of the distance between the geometric centers of W21 sidechain and aromatic ring of 3,5-BTAP, (d) and (e) Value and distribution of the key improper dihedral ∠C6-C10-C9-H across the MD simulation. The access path of hydrogen atom (H) to the carbonyl carbon atom (C9) is indicated by a magenta dotted line. The π−π stacking and hyrogen bond interactions are indicated by cyan and pale green dotted lines.

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