【摘 要】
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Based on our previous work,[1,2] the molecular dynamics simulations and first-principles quantum mechanical/molecular mechanical free energy calculations(QM
【机 构】
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The College of Chemistry and Molecular Engineering,Center of Computational Chemistry,Zhengzhou Unive
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Based on our previous work,[1,2] the molecular dynamics simulations and first-principles quantum mechanical/molecular mechanical free energy calculations(QM/MM-FE)have been performed to provide the detailed computational study on the fundamental reaction pathway of proteasome with another representative inhibitor,syringolin A(SylA,Scheme 1).The calculated results reveal that the reaction process consists of three steps.According to the calculated free energy profile,the second step has the highest free energy barrier(24.6 kcal/mol)which is reasonably close to the activation free energy(~22.4-23.0 kcal/mol)derived from experimental kinetic data.[3] The obtained novel mechanistic insights should be valuable for not only understanding the detailed inhibition process of proteasome by SylA,but also rational design of more efficient proteasome inhibitors in the near future.
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