arc523_NiRAN
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资源简介：
Trajectories and data necessary to reproduce a simulation of compound ARC523 in the NiRAN site in Developing Allosteric Inhibitors of SARS-CoV-2 RNA-dependent RNA polymerase by A. Chayka, M. Danda, A. Dostálková, V. Spiwok, A. Klimešová, M. Kapisheva, M. Zgarbová, J. Weber, T. Ruml, M. Rumlová and Z. Janeba (to be submitted) forcefield - force filed parametersenery_min - energy minimizationNVT - equilibration in the NVT ensembleNPT1 - equilibration 1 in the NPT ensembleNPT2 - equilibration 2 in the NPT ensembleNPT3 - equilibration 3 in the NPT ensembletrajectory_visualisation - production trajectory
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Zenodo创建时间：
2025-05-19
