Thermodynamic investigations using molecular dynamics simulations with potential of mean force calculations for cardiotoxin protein adsorption on mixed self-assembled monolayers.

Molecular dynamics simulation of the enhancement of cobra cardiotoxin and E6 protein binding on mixed self-assembled monolayer molecules.

Molecular dynamics simulations are performed on n-alkinethiol self-assembled monolayers (SAMs) and their mixture on a gold surface so that the orientations of the binding of cobra cardiotoxin and E6 protein molecules can be selected using the mixing ratio of CH3-terminated SAMs with different chain lengths. The simulations suggest that a SAM surface with different mixing ratios may provide a po...

Studies of Cardio Toxin Protein Adsorption on Mixed Self-Assembled Monolayers Using Molecular Dynamics Simulations

Molecular Conformations in Organic Monolayers Affect Their Ability to Resist Protein Adsorption

In this article we review and discuss experimental and theoretical work which demonstrates that the surface properties of oligo(ethylene glycol) (OEG) terminated self−assembled monolayers (SAMs) are determined by the molecular conformation of the OEG moieties. This conclusion was drawn from comparison of OEG derivatized alkanethiolate SAMs on gold and silver substrates. The lateral packing dens...

Structure and Thermodynamics of Self-Assembled Monolayers on Gold Nanocrystallites

Equilibrium structures and thermodynamic properties of dodecanethiol self-assembled monolayers on small (Au140) and larger (Au1289) gold nanocrystallites were investigated with the use of molecular dynamics simulations. Compact passivating monolayers are formed on the (111) and (100) facets of the nanocrystallites, with adsorption site geometries differing from those found on extended flat Au(1...

Molecular simulation study of the c„4Ã2... superlattice structure of alkanethiol self-assembled monolayers on Au„111..

We report a molecular simulation study of the c~432! superlattice structure of alkanethiols on Au~111! based on an accurate force field developed from ab initio quantum chemical calculations. Quantum chemical calculations were performed on both clusters and periodic systems of methylthiols on Au~111! surfaces. Molecular mechanics and dynamics simulations of alkanethiols with various chain lengt...