Trajectory SP1098

Force field: martini_v2.2P
Simulation length (ns): 5000
Electric field (kJ mol-1 nm-1 e-1): 0
Temperature (K): 300 (v-rescale)
Pressure (bar): 1 (Parrinello-rahman semiisotropic)
Number of particles: 39848
Time step (fs) : 25
Software: GROMACS 2021.5
Supercomputer: Finisterrae III CESGA
Peptides: P338 NC00210
Lipids: POPE, POPG
Heteromolecules:
Ions: NA
Water model: PW

  Download all Compresed Files.


Sequence :
GIRGNCCMFHTCPIDYSRFYCP
Total charge (e): +1
Number of residues: 22
By amino acid:
  Basic: 5
  Acidic: 1
  Hydrophobic: 9
  Polar: 9
Electrostatic Dipolar Moment (e nm): 5.01
Longitudinal (e nm): 4.9
Transversal (e nm): 1.07
Hydrophobic Dipolar Moment (nm): 2.71
Longitudinal (nm): 2.58
Transversal (nm): 0.84
Secondary structure: Helix
Activity:

Download Files
  ITP file.
  JSON file.
  PDB file.

Click on any component to highlight it from the plot.
Upper leaflet
Lower leaflet

Lipids


Membrane model for: POPG:POPE (1:3) (Gram-negative bacteria)

POPE
1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine
Total charge (e): 0

  See POPE lipid
  Download ITP File.
  Download PDB File.
POPG
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol
Total charge (e): -1

  See POPG lipid
  Download ITP File.
  Download PDB File.
Last snapshot
  Download PDB File.
Total contacts per residue
 
  Download PDB File.
Contacts per residue
(normalized by number of beads in the residue)
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Molecular Dynamics based descriptors
Average and standard deviation, calculated using the autocorrelation function (for time series) or the width of the distribution, for the last microsecond of the trajectory

Area per lipid
Membrane (nm2): 0.63625800 ± 0.00111057
Upper leaflet (nm2): 0.63625800 ± 0.00111057
Lower leaflet (nm2): 0.63625800 ± 0.00111057
Average Z coordinate
Peptide (nm): 8.0265300 ± 0.0450108
First Residue (nm): 8.0243000 ± 0.0392012
Last Residue (nm): 8.2246400 ± 0.0631671
Membrane (nm): 6.0471600 ± 0.0104327
Upper leaflet Head Group (nm): 8.0408800 ± 0.0124963
Lower leaflet Head Group (nm): 4.05510000 ± 0.00853306
Bilayer Thickness (nm): 3.9857800 ± 0.0151318
Peptide insertion (nm): -0.0143445 ± 0.0467133
Contacts
Peptide - Water: 0.0 ± 0.0
Peptide - Head groups: 14.255000 ± 0.311322
Peptide - Tail groups: 12.590000 ± 0.316327
Tilt (°): 88.00570 ± 1.19349
PepDF:
5(ns):  CVS
Displacement (nm): 0.5691000 ± 0.0231899
Precession(°): 0.771398 ± 0.993581
50(ns)  CVS
Displacement (nm): 1.5949800 ± 0.0717213
Precession(°): 5.70875 ± 3.34541
100(ns)  CVS
Displacement(nm): 2.1939500 ± 0.0882053
Precession(°): 10.53270 ± 5.47696
200(ns)  CVS
Displacement(nm): 2.923870 ± 0.109268
Precession(°): 17.08120 ± 8.93449

  Download JSON File.

Peptide Analyses

Peptide Displacement Fingerprint (PepDF)
Lateral displacement vs Rotational Displacement along the trajectory, for different time windows .

Density maps:
2D-density maps of lipids around the peptide along XY and YZ axis, calculated for each lipid type along the last microsecond.

Lipid-Peptide Analyses:

z-Position
Z-coordinate, averaged for differetn parts of the the system: peptide, membrane, first and last backbone (BB) residues and upper of lower leaflet lipids’ headgroups (HGs).
Minimum distance
Minimum distance (nm) between the peptide backbone and the lipids (headgroups and tailgroups).
Number of contacts
Number of contacts between the peptide backbone and the water or the lipids separated by lipid headgroups (HG) or lipid tails, using a cut-off of 0.6 nm.
Lateral density
Lateral density for the different components of the system: headgroups, tail groups, peptide and water.