Supporting data for "PySTARC: GPU-accelerated Brownian dynamics for bimolecular association rate constants"
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资源简介：
The dataset contains the PySTARC GPU-accelerated Brownian dynamics input files, simulation data, and analysis scripts for protein-ligand and protein-protein complexes, including the two charged spheres, barnase-barstar, β-cyclodextrin-guest, trypsin-benzamidine, threonine tyrosine kinase-inhibitor, p38 mitogen-activated protein kinase-SB203580, thrombin-thrombomodulin, carbonic anhydrase-inhibitor, and heat shock protein 90-inhibitor complexes.
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Zenodo创建时间：
2026-08-11
