Fluorescent organic nanoparticles (FONs) are a large family of nanostructures constituted by
organic components that emit light in different spectral regions upon excitation, due to the …

Coarse-grained (CG) molecular models are now widely used to understand the structure
and functionality of macromolecular self-assembling systems. In the last few years …

We describe a highly optimized implementation of MPI domain decomposition in a GPU-
enabled, general-purpose molecular dynamics code, HOOMD-blue (Anderson and Glotzer …

HOOMD-blue is a particle simulation engine designed for nano-and colloidal-scale
molecular dynamics and hard particle Monte Carlo simulations. It has been actively …

Molecular simulations are now an essential part of modern chemistry and physics,
especially for the investigation of macromolecules. They have evolved into mature …

Conspectus Although advances in computer hardware and algorithms tuned for novel
computer architectures are leading to significant increases in the size and time scale for …

Hypothesis The computational study of surfactants and self-assembly is challenging
because 1) models need to reflect chemistry-specific interactions, and 2) self-assembled …

Dissipative particle dynamics (DPD) can be used to simulate the self-assembly properties of
surfactants in aqueous solutions, but in order to simulate a new compound, a large number …

Alternative methods for determining the critical micelle concentration (cmc) are investigated
using canonical and grand canonical Monte Carlo simulations of a lattice surfactant model …

Oral administration of drugs is generally considered convenient and patient-friendly.
However, oral administration of biological drugs exhibits low oral bioavailability (BA) due to …