References
This is a fairly updated list of published papers where the Elba coarse-grained model has been used.
Hybrid all-atom/coarse-grained simulations
- Genheden S (2017) Effect of solvent model when probing protein dynamics with molecular dynamics J Mol Graph Model, 71, 80-87
- Genheden S, Essex JW (2016) All-atom/coarse-grained hybrid predictions of distribution coefficients in SAMPL5. J Comput-Aided Mol Des, 30, 969-976
- Genheden S (2016) Predicting partition coefficients with a simple all-atom/coarse-grained hybrid model. J Chem Theory Comput, 12, 297-304
- Genheden S, Essex JW (2015) A simple and transferable all-atom/coarse-grained hybrid model to study membrane processes. J Chem Theory Comput, 11, 4749-4759
- Orsi M, Ding W, Palaiokostas M (2014) Direct Mixing of Atomistic Solutes and Coarse-Grained Water. J Chem Theory Comput, 10, 4684
Coarse-grained simulations
- Genheden S (2016) Coarse-grained bond and angle distributions from atomistic simulations: On the systematic parameterisation of lipid models. J Mol Graph Model, 63, 57-64
- Ding W, Palaiokostas M, Orsi M (2016) Stress testing the ELBA water model. Mol Sim, 42, 337
- Orsi M (2014) Comparative assessment of the ELBA coarse-grained model for water. Mol Phys, 112, 1566-1576
- Orsi M, Essex JW (2013) Physical properties of mixed bilayers containing lamellar and nonlamellar lipids: insights from coarse-grain molecular dynamics simulations. Farady Discus, 161, 249-272
- Orsi M, Essex JW (2011) The ELBA force field for coarse-grain modeling of lipid membranes. PLoS ONE, 6, e28637
With the old CG parameterisation
- Orsi M, Noro MG, Essex JW (2011) Dual-resolution molecular dynamics simulation of antimicrobials in biomembranes. J Royal Soc Interf, 8, 826-841
- Orsi M, Essex JW (2010) Permeability of drugs and hormones through a lipid bilayer: insights from dual-resolution molecular dynamics Soft Mat, 6, 3797-3808
- Orsi M, Michel J, Essex JW (2010) Coarse-grain modelling of DMPC and DOPC lipid bilayers J Phys: Cond Mat, 22, 155106
- Orsi M, Haubertin DY, Sanderson WE, Essex JW (2008) A quantitative coarse-grain model for lipid bilayers. J Phys Chem B, 112, 802-815
- Michel J, Orsi M, Essex JW (2008) Prediction of partition coefficients by multiscale hybrib atomic-level/coarse-grain simulations. J Phys Chem B, 112, 657-660