Simulation Data for 'Comparative Simulations of Conformational Flexibility During Radical Transport in Ribonucleotide Reductase'
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Replication data for comparative simulations of E. coli ribonucleotide reductase structures trapped prior to and during enzymatic turnover. System preparation, classical MD, analyses of the classical MD, classical umbrella sampling, and QM/MM free energy simulations of the PCET reaction between Y731 and Y730.
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Zenodo创建时间：
2026-07-29
