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Table 1 Characteristics of the MD simulation trajectories used to create the 6 datasets

From: Learning probabilistic models of hydrogen bond stability from molecular dynamics simulation trajectories

Trajectory Protein # res. Force field Duration # H-bonds # occurrences
1c9oA Cold shock protein 66 ENCAD [12] with F3C explicit water model 10ns 263 363463
1e85A Cytochrome C 124 Same as above 10ns 525 1253879
1g9oA_1 PDZ1 domain of human Na(+)/H(+) exchanger regulatory factor 91 Same as above 10ns 374 558761
1g9oA_2 Same as above 91 Same as above 10ns 397 544491
complex Efb-C/C3d complex formed by the C3d domain of human Complement Component C3 and one of its bacterial inhibitors 362 Amber 2003 with implicit solvent using the General Born solvation method [13] 2ns 1825 348943
1eia EIAV capsid protein P26 207 Amber 2003 with SPC/E water model 2ns 757 379573