Molecular-level insight into the binding of arginine to a zwitterionic Langmuir monolayer

Abstract

Arginine molecules bind to a DPPC monolayer, altering the interfacial electrostatic potential and the lateral mobility of the lipids, while having little effect on the compression isotherm of the monolayer.

Theoretical and Experimental Study of Molecular Interactions of Fluralaner with Lipid Membranes

“…The simulations were performed in an N γ P z T ensemble, being N the number of particles, T the temperature (298 K), P z the normal component of the pressure tensor (1 bar), and γ the surface tension . This ensemble allows to maintain a constant Z dimension and to adjust X and Y dimensions according to an imposed surface tension setting .…”

“…The simulations were performed in an N γ P z T ensemble, being N the number of particles, T the temperature (298 K), P z the normal component of the pressure tensor (1 bar), and γ the surface tension . This ensemble allows to maintain a constant Z dimension and to adjust X and Y dimensions according to an imposed surface tension setting . Surface tension in MD simulations (γ MD ) is calculated from the lateral and tangential components of the pressure tensor, using the following function: γ MD = L z 0.25em ( p z z − 0.5 false( p x x + p y y false) ) where L z is the length of the simulation box in the direction perpendicular to monolayers, p zz is the pressure normal to monolayers, and p xx and p yy are the pressure values in the directions parallel to the monolayers…”

“…41,42 The simulations were performed in an NγP z T ensemble, being N the number of particles, T the temperature (298 K), P z the normal component of the pressure tensor (1 bar), and γ the surface tension. 27 This ensemble allows to maintain a constant Z dimension and to adjust X and Y dimensions according to an imposed surface tension setting. 27 Surface tension in MD simulations (γ MD ) is calculated from the lateral and tangential components of the pressure tensor, using the following function:…”

“…27 This ensemble allows to maintain a constant Z dimension and to adjust X and Y dimensions according to an imposed surface tension setting. 27 Surface tension in MD simulations (γ MD ) is calculated from the lateral and tangential components of the pressure tensor, using the following function:…”

Subtle chemical modification for enrichment of Fmoc-amino acid at a phospholipid interface

“…18,19 We also examined the specic intermolecular interactions of DMPA with the Fmoc-amino acids and found that Fmoc-Y showed superior performance when interacting with the phospholipid surface by molecular mechanics computational simulations. 20…”