The increasing CO2 level is a critical concern and suitable materials are needed to capture such gases from the environment. While experimental conventional computational methods useful in finding materials, they usually slow there need expedite processes. We use Atomistic Line Graph Neural Network (ALIGNN) method predict adsorption metal organic frameworks (MOF), which known for their high fun...

receptor positive but require RANKL for bone resorption. Michael S. Kim, Chris J. Day, Christina I. Selinger, Carly L. Magno, Sebastien J.R. Stephens and Nigel A. Morrison*. From the School of Medical Science, Griffith University Gold Coast Campus, Queensland, 4215, Australia. Running Title: MCP-1 mediated TRAP+ multinuclear cells. Address correspondence to: Nigel A. Morrison, School of Medical...

receptor positive but require RANKL for bone resorption. Michael S. Kim, Chris J. Day, Christina I. Selinger, Carly L. Magno, Sebastien J.R. Stephens and Nigel A. Morrison*. From the School of Medical Science, Griffith University Gold Coast Campus, Queensland, 4215, Australia. Running Title: MCP-1 mediated TRAP+ multinuclear cells. Address correspondence to: Nigel A. Morrison, School of Medical...

ZIF-8, a prototypical zeolitic porous coordination polymer, prepared via the self-assembly of tetrahedral atoms (e.g. Zn and Co) and organic imidazolate linkers, presents large cavities which are interconnected by narrow windows that allow, in principle, molecular sieving. However, ZIF-8 shows flexibility due to the swing of the imidazolate linkers, which results in the adsorption of molecules ...

The present work aims to study the adsorption behavior and dynamical properties of CH4 in clay slit pore with or without cation exchange structures at sizes of 1.0 nm–4.0 nm using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) methods. The adsorption isotherms of CH4 have been investigated by GCMC simulations at different temperatures and various pore sizes. In the montmorilloni...

Binding of metal ions is an important factor governing the folding and dynamics of RNA. Shielding of charges in the polyanionic backbone allows RNA to adopt a diverse range of folded structures that give rise to their many functions within the cell. Some RNA sequences fold only in the presence of Mg2+, which may be bound via direct interactions or occupy the more diffuse "ion atmosphere" around...

The first step of this work was to generate using atomistic simulation, a porous carbon material with an ordered pore network using the faujasite Y zeolite as a templating matrix. For this purpose, we used the Grand Canonical Monte-Carlo (GCMC) technique in which the carbon-carbon interactions were described with reactive bond-order potential assuming the carbonzeolite interactions to be releva...

Molybdenum disulfide (MoS2), a kind of graphene-like, two-dimensional material, has attracted great interest because of its unique properties and potential applications in electronics and sensors. In this paper, first-principle calculations and grand canonical Monte Carlo (GCMC) simulations are performed and used to show that the MoS2 layer is efficient at absorbing non-polar gases. Compared wi...

We discuss a coarse-grained approach to the computation of rare events in the context of grand canonical Monte Carlo (GCMC) simulations of self-assembly of surfactant molecules into micelles. The basic assumption is that the computational system dynamics can be decomposed into two parts-fast (noise) and slow (reaction coordinates) dynamics, so that the system can be described by an effective, c...