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PHENOMS validation datasets: EGFR (WT/del747-749) and PLCg2 molecular dynamics trajectories

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Zenodo2026-09-21 更新2026-10-01 收录
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Molecular dynamics trajectory data used for validating and benchmarking the PHENOMS hydrogen-bond analysis package (https://github.com/Popov-Lab-UNC/PHENOMS).EGFR (wild-type and del747-749 deletion mutant): CHARMM force field, GROMACS engine. Three replicates each, protein-centered/fitted multi-frame PDB trajectories (files prefixed egfr_).PLCg2 (wild-type): AMBER force field, AMBER engine. Topology (.prmtop) and a 3500ns trajectory (.nc) (files prefixed plcg2_).See the PHENOMS repository for the analysis code and instructions for using this data with the package's benchmark suite.

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Zenodo
创建时间:
2026-09-21
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