Electrostatic treatment of charged interfaces in classical atomistic simulations

Molecular dynamics simulations of charged and neutral lipid bilayers: treatment of electrostatic interactions.

Molecular dynamics (MD) simulations complement experimental methods in studies of the structure and dynamics of lipid bilayers. The choice of algorithms employed in this computational method represents a trade-off between the accuracy and real calculation time. The largest portion of the simulation time is devoted to calculation of long-range electrostatic interactions. To speed-up evaluation o...

Predicting dislocation climb: Classical modeling versus atomistic simulations

Parallel Atomistic Simulations*

Algorithms developed to enable the use of atornistic molecular simulation methods with parallel computers are reviewed. Methods appropriate for bonded as well as non-bonded (and charged) interactions are included. While strategies for obtaining parallel molecukir simulations have been developed for the full variety of atomistic simulation methods, molecular dynamics and Monte Carlo have receive...

Atomistic Simulations of Nanotube Fracture

The fracture of carbon nanotubes is studied by atomistic simulations. In these simulations, the fracture behavior is found to be almost independent of the separation energy and to depend primarily on the inflection point in the interatomic potential. The results show moderate dependence of fracture strength on chirality. The range of fracture strains compares well with experimental results, but...

Electrostatic repulsion of positively charged vesicles and negatively charged objects

A positively charged, mixed bilayer vesicle in the presence of negatively charged surfaces (for example, colloidal particles) can spontaneously partition into an adhesion zone of definite area and another zone that repels additional negative objects. Although the membrane itself has nonnegative charge in the repulsive zone, negative counterions on the interior of the vesicle spontaneously aggre...