A multiscale mathematical and computational approach is developed that captures the
hierarchical organization of a microbe. It is found that a natural perspective for …

Simulations of virus-like particles needed for computer-aided vaccine design highlight the
need for new algorithms that accelerate molecular dynamics. Such simulations via …

In this article, we discuss nonstationary models for inhomogeneous liquid crystals driven out
of equilibrium by flow. Emphasis is put on those models which are used in the mathematics …

Coarse-grained features of macromolecular assemblies are understood via a set of order
parameters (OPs) constructed in terms of their all-atom configuration. OPs are shown to be …

Macromolecular assemblies often display a hierarchical organization of macromolecules or
their subassemblies. To model this, we have formulated a space warping method that …

Soft materials (eg, enveloped viruses, liposomes, membranes and supercooled liquids)
simultaneously deform or display collective behaviors, while undergoing atomic scale …

In the present work, we have analyzed the intermolecular interactions in a monomer and
dimer of 4, 4′-dimethoxyazoxybenzene (PAA) liquid crystal. These interactions were …

An approach for the automated discovery of low free energy states of macromolecular
systems is presented. The method does not involve delineating the entire free energy …

Examples of quantum nanosystems are graphene nanoribbons, molecular wires, and
superconducting nanoparticles. The objective of the multiscale theory presented here is to …

After local transient fluctuations are dissipated, in an energy transfer process, a system
evolves to a state where the energy density field varies slowly in time relative to the …