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


martini


50 ns < 1 day on SCARF

martini


😒

berger


50 ns β‰ˆ 2 days on SCARF

berger


😎

slipid


50 ns β‰ˆ 14 days on SCARF

slipid


😎 😎 😎

comparison

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