Imperial College London
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ProfessorIanGould

Faculty of Natural Sciences, Department of Chemistry

Senior Research Investigator
 
 
 
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Contact

 

+44 (0)20 7594 5809i.gould

 
 
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Location

 

110BMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@article{Dickson:2022:10.1021/acs.jctc.1c01217,
author = {Dickson, CJ and Walker, RC and Gould, IR},
doi = {10.1021/acs.jctc.1c01217},
journal = {Journal of Chemical Theory and Computation},
title = {Lipid21: complex lipid membrane simulations with AMBER.},
url = {http://dx.doi.org/10.1021/acs.jctc.1c01217},
volume = {18},
year = {2022}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - We extend the modular AMBER lipid force field to include anionic lipids, polyunsaturated fatty acid (PUFA) lipids, and sphingomyelin, allowing the simulation of realistic cell membrane lipid compositions, including raft-like domains. Head group torsion parameters are revised, resulting in improved agreement with NMR order parameters, and hydrocarbon chain parameters are updated, providing a better match with phase transition temperature. Extensive validation runs (0.9 μs per lipid type) show good agreement with experimental measurements. Furthermore, the simulation of raft-like bilayers demonstrates the perturbing effect of increasing PUFA concentrations on cholesterol molecules. The force field derivation is consistent with the AMBER philosophy, meaning it can be easily mixed with protein, small molecule, nucleic acid, and carbohydrate force fields.
AU  - Dickson,CJ
AU  - Walker,RC
AU  - Gould,IR
DO  - 10.1021/acs.jctc.1c01217
PY  - 2022///
SN  - 1549-9618
TI  - Lipid21: complex lipid membrane simulations with AMBER.
T2  - Journal of Chemical Theory and Computation
UR  - http://dx.doi.org/10.1021/acs.jctc.1c01217
UR  - https://www.ncbi.nlm.nih.gov/pubmed/35113553
UR  - https://pubs.acs.org/doi/10.1021/acs.jctc.1c01217
UR  - http://hdl.handle.net/10044/1/94649
VL  - 18
ER  -
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