Lipid A (P. aeruginosa)
GROMOS53a6
Gromacs by XYZ
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| Lipid |
Lipid A (P. aeruginosa) (Lipid_A)
|
| Forcefield |
GROMOS53a6 |
| Code |
Gromacs |
| Authors |
Frederico J. S. Pontes, Victor H. Rusu, Thereza A. Soares, and Roberto D. Lins |
| Licence |
  |
| Curator |
Frederico José de Santana Pontes |
| Abstract |
This file contains the topologies and coordinates of Lipid A (hexa- and pentaacylated species) for Pseudomonas aeruginosa bacteria. The force field is a extension of the GROMOS force field combinated with the 45a4 carbohydrate parameter set and are in the GROMACS format of topologies. These files are expected to be error-free, but please do check them for errors. If you find any issue please drop us an to frederico.pontes@ufpe.br. If you make use of the topologies and/or atomic coordinates for you research, please cite Frederico J. S. Pontes , Victor H. Rusu , Thereza A. Soares, and Roberto D. Lins. J. Chem. Theory Comput., 2012, 8 (10), pp 3830–3838 DOI: 10.1021/ct300084v" |
References
Frederico J. S. Pontes, Victor H. Rusu, Thereza A. Soares, and Roberto D. Lins, The Effect of Temperature, Cations, and Number of Acyl Chains on the Lamellar to Non-Lamellar Transition in Lipid-A Membranes: A Microscopic View, J Chem Theo Comput
8
(2012),
3830–3838, doi: 10.1021/ct300084v, [no pubmed id]
Primary Experimental
Versions
| Version |
1
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| Topology |
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| Parameters |
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| PDB structure |
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| Bilayer structure |
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