HCN protonated

Somayeh Asgharpour

Created 16 Jul 2026Updated 22 Jul 2026Apache License 2.0

MD-A00C4B

Description

Trajectory analysis of HCN protonated

Molecular system

Program: GROMACS 2021.1
Force field: CHARMM36m
Water model: TIP3P
Method: Classical MD
Ensemble: NPT
Temperature: 310 K
Timestep: 2 fs
Frames: 8,001
Size: 89,628 atoms

Sequences

Sequence 1Protein · 493 residues

LQRQFGALLQ PGVNKFSLRM FGSQKAVERE QERVKSAGAW IIHPYSDFRF YWDFTMLLFM VGNLIIIPVG ITFFKDETTA PWIVFNVVSD TFFLMDLVLN FRTGIVIEDN TEIILDPEKI KKKYLRTWFV VDFVSSIPVD YIFLIVEKGI DSEVYKTARA LRIVRFTKIL SLLRLLRLSR LIRYIHQWEE IFHMTYDLAS AVMRICNLIS MMLLLCHWDG CLQFLVPMLQ DFPSDCWVSI NNMVNXSWSE LYSFALFKAM SHMLCIGYGR QAPESMTDIW LTMLSMIVGA TCYAMFIGHA TALIQSLDSS RRQYQEKYKQ VEQYMSFHKL PADFRQKIHD YYEHRYQGKM FDEDSILGEL NGPLREEIVN FNCRKLVASM PLFANADPNF VTAMLTKLKF EVFQPGDYII REGTIGKKMY FIQHGVVSVL TKGNKEMKLS DGSYFGEICL LTRGRRTASV RADTYCRLYS LSVDNFNEVL EEYPMMRRAF ETV

Run	Outputs
replica 1	Trajectory Analyses

Files

43 files · 10.6 GB

All files10.6 GB

trajectory.binBIN
pca_trajectory_01.binBIN
pca_trajectory_02.binBIN
pca_trajectory_03.binBIN
pca_trajectory_04.binBIN
pca_trajectory_05.binBIN
pca_trajectory_06.binBIN
pca_trajectory_07.binBIN
pca_trajectory_08.binBIN
pca_trajectory_09.binBIN

Contributors

Research groups: Molecular Modelling for Drug Design (M4D) group, University of Torino, Torino, Italy
Contact: somayeh.asgharpour@unito.it

Description

Molecular system

Sequences

Experiments

Files

Contributors