116 citations · 116 across the 3 of their papers we have counts for
5 papers
Under the influence of alcohol: The effect of ethanol and methanol on lipid bilayers
Michael Patra, Emppu Salonen, Emma Terama +4
Extensive microscopic molecular dynamics simulations have been performed to study the effects of short-chain alcohols, methanol and ethanol, on two different fully hydrated lipid b…
Structural Effects of Small Molecules on Phospholipid Bilayers Investigated by Molecular Simulations
Bryan W. Lee, Roland Faller, Amadeu K. Sum +3
We summarize and compare recent Molecular Dynamics simulations on the interactions of dipalmitoylphosphatidylcholine (DPPC) bilayers in the liquid crystalline phase with a number o…
Automatic Coarse Graining of Polymers
Roland Faller
Several recently proposed semi--automatic and fully--automatic coarse--graining schemes for polymer simulations are discussed. All these techniques derive effective potentials for…
Multi-scale modeling of poly(isoprene) melts
Roland Faller, Florian Mueller-Plathe
Atomistic (atom-scale) and coarse-grained (meso-scale) simulations of structure and dynamics of poly-isoprene melts are compared. The local structure and chain packing is mainly de…
Automatic Parameterization of Force Fields for Liquids by Simplex Optimization
Roland Faller, Heiko Schmitz, Oliver Biermann +1
We demonstrate an automatic method of force field development for molecular simulations. Parameter tuning is taken as an optimization problem in many dimensions. The parameters are…