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Gromacs GAFF topologies for 26 steroid compounds

Steroid images

Simulation parameters (topologies) for the General Amber Force Field (GAFF) of 26 typical steroid compounds were derived and refined against experimental membrane/water partition coefficients. Go to download

Rationalizing steroid interactions with lipid membranes: conformations, partitioning, and kinetics
Kalina Atkovska, Johannes Klingler, Johannes Oberwinkler, Sandro Keller, Jochen S. Hub
ACS Cent. Sci., (2018) [www]


Cholesterol-containing membranes

POPE with cholesterol Equilibrated membrane patches containing one out of 5 phospholipids (POPC, DMPC, DOPC, DPPC, or POPE) plus a cholesterol content between 20 and 50 molar%. Download


Christian L. Wennberg, David van der Spoel, and Jochen S. Hub
Large influence of cholesterol on solute partitioning into lipid membranes
J. Am. Chem. Soc. 134, 5351–5361 (2012)
[pdf] [www] [supporting info]


Iodo-retinal

Retinal topology for Gromacs

Here you find the files required to use pdb2gmx to generate a Gromacs topology of retinal bound to lysine via a protonated Schiff base. Go to download