Published June 26, 2020
| Version The data can be visualised in both visual molecular dynamics (VMD) and PyMOL
Dataset
Open
CHARMM27 dynamics simulation trajectories of α-conotoxin LsIA and its C-terminal carboxylated analogue bound at α3β2 nAChR
Description
The whole simulation trajectories (28 individual trajectories with 27ns for each) contain the coordinates and parameters of atoms with time for α-conotoxin LsIA and its C-terminal carboxylated analogue anchored to rat α3β2 nAChR, respectively. The GROMACS 4.6.5 with the CHARMM27 force field is used for the simulation. The trajectory (.xtc) files are saved every 100ps time for each protein complex only. The portable binary run input (.tpr) files are also uploaded with the data.
Notes
We appreciated the computational resource provided by the National Computational Infrastructure (NCI) Australia and the Pawsey Supercomputing Centre, and CSCS Swiss National Supercomputing Centre (Switzerland).