ATP Hydrolysis Energy Explained through Large-Scale Hybrid Quantum/Classical Simulations (IMAGE)

Tohoku University

ATP Hydrolysis Energy Explained through Large-Scale Hybrid Quantum/Classical Simulations

Caption

This is a snapshot of the hybrid quantum/ classical simulation for ATP4- placed in water solvent. Here, the ATP solute is described by a method of quantum chemistry and the solvent water molecules are represented with a classical force field. The blue and yellow transparent surfaces show, respectively, the isovalue-surfaces of the increase and decrease in electron density by 3.0x10-4 au relative to the average electron distribution of ATP4- in the solution. Thus, the electronic state of the solute (ATP4-) as well as the molecular property of the surrounding solvent are faithfully represented in the simulation.

Credit

Hideaki Takahashi

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Credit: Hideaki Takahashi

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