Published August 23, 2017 | Version v1
Dataset Open

Multiscale molecular dynamics simulations of human P-glycoprotein in complex lipid bilayer

Authors/Creators

  • 1. Department of Biochemistry, University of Oxford

Description

The topology (gro) and trajectory (xtc)  files for multiscale - coarse-grained (CG) and atomistic (AT)  molecular dynamics simulations of human P-glycoprotein in complex lipid bilayer. The coarse grained simulations are 10 microseconds long and the trajectories have 1 frame saved at every 10 ns, while the atomistic simulations are 100 ns long and have 2 frames saved at every nanosecond. 

Notes

LD is funded by a NC3Rs studentship and was also a Cephalosporin Scholar at Lady Margaret Hall, Oxford. We thank the Advanced Research Computing (ARC) facility, the EPSRC UK National Service for Computational Chemistry Software (NSCCS) at Imperial College London (grant no. EP/J003921/1) and the ARCHER UK National Supercomputing Services for computer time granted via the UK High-End Computing Consortium for Biomolecular Simulation, HECBioSim (http://www.hecbiosim.ac.uk), supported by EPSRC (grant no. EP/L000253/1). H.K. acknowledges a research fellowship from the Alfred Benzon Foundation. Work in PCB's laboratory is supported by the MRC (MR/M000435/1) and the BBSRC (BB/M006395/1).

Files

Files (1.0 GB)

Name Size
md5:91fc5d558605d630d0f0a488ceb503c2
17.9 MB Download
md5:a019434c53a0aff3359981fb1e42da80
194.7 MB Download
md5:97a768c99e0c4e5017a6d908de7ed010
17.9 MB Download
md5:8e019fe472fd5492ad32dc9318ec88b7
194.7 MB Download
md5:7e347e5dad1fb469fa55a231debd168c
17.9 MB Download
md5:0463a8ea7420d54f6b7de2bd2b5ec63f
194.5 MB Download
md5:5e311c6d94c828d5a2601eaaba8daf39
1.7 MB Download
md5:80559c2c5dfb9c063b84744c386d4d98
121.8 MB Download
md5:cf7b1a0593b998e5eafbb038a5a00fad
1.7 MB Download
md5:958d3d843aed58d7f8f502b5a63e89c7
121.6 MB Download
md5:447761ea2c2e254adb1b43f7ec6aa46f
1.7 MB Download
md5:95268923079ecd76e9920be34b5fb572
121.8 MB Download