Fig. 2: Ultrafast energy transfer dynamics in highest populated clusters. | Nature Communications

Fig. 2: Ultrafast energy transfer dynamics in highest populated clusters.

From: Sub-100-fs energy transfer in coenzyme NADH is a coherent process assisted by a charge-transfer state

Fig. 2

a–c Conformational representatives of the three largest clusters of Replica-Exchange Molecular Dynamics. The relative orientation of two chromophores in different clusters is shown through arrows colored blue (on Nic) and red (on Ade). Carbon atoms are colored in green, nitrogens in blue, hydrogens in white, oxygen in red and phosphorus in yellow. Details about clustering and the population of clusters are given in Suppl. Note. 2. d–f Quantum Dynamics (using ML-MCTDH) on a representative structure of the three largest clusters. Additional dynamics on other representative structures are shown in Suppl. Fig. 10. Source data are provided as a Source Data file.

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