instrumentation is improving

This enables more complex systems to be studied

better analysis is needed

molecular dynamics is popular

L. DarrΓ©, et al. 10.1021/acs.jctc.5b00635

coarse graining is possible

A. Koutsioubas. 10.1021/acs.jpcb.6b05433

lots of data

lots of data

lipid monolayer

current best; imho

Chemically-sensible monolayer model.
A. R. McCluskey, et al. 10.5281/zenodo.1464836
  • equal numbers of surfactant heads and tails
  • tail volume constrained by measured APM
  • tail-layer can be no thicker than Tanford length
Implemented in refnx. 10.5281/zenodo.1345464

monolayer model

A single model across 7 contrasts

all monolayers are equal


50 ns < 1 day on SCARF




50 ns β‰ˆ 2 days on SCARF




50 ns β‰ˆ 14 days on SCARF


😎 😎 😎


Monolayer model Slipid Berger
Average Ο‡2 118.7Β±11.9 211.4Β±21.6 236.9Β±22.5

Monolayer model is chemically-sensible,
but the MD simulations are chemically-constrained

just some ideas

water locations

is a three layer approach is valid?

should we reconsider roughness?

sadie baby

Sadie, my dog