A long standing problem in structural bioinformatics is to determine the three-dimensional (3-
D) structure of a protein when only a sequence of amino acid residues is given. Many …

In this review, we focus on four current related issues in multiscale modeling of soft and
biological matter. First, we discuss how to use structural information from detailed models (or …

The effect of water on the properties and nanostructuring of the prototypical choline chloride:
ethylene glycol deep eutectic solvent is studied using a combined experimental and …

An all-atom force field for a class of the room temperature ionic liquids of the 1-alkyl-3-
methylimidazolium cation family was developed. The model is based on the AMBER force …

Cassandra is an open source atomistic Monte Carlo software package that is effective in
simulating the thermodynamic properties of fluids and solids. The different features and …

Recently, it has been reported that addition of a cosolvent significantly influences solubility
of cellulose in ionic liquids (ILs), but little is known about the influence mechanism of the …

We present a complete force field for liquid-state simulations on ionic liquids containing 1-
ethyl-3-methylimidazolium and 1-n-butyl-3-methylimidazolium cations and the …

We discuss the role coarse-grained models play in the investigation of the structure and
thermodynamics of bilayer membranes, and we place them in the context of alternative …

Reservoirs of clathrate hydrates of natural gases (hydrates), found worldwide and containing
huge amounts of bound natural gases (mostly methane), represent potentially vast and yet …

Nanotechnology is the aptitude to perceive, measure, operate, and build materials at the
nanometer scale, the size of atoms and molecules. Nanotechnology, is involved in many …