Interactions between POPA and a4b2 nAChR: Insight from MD Simulations

Encapsulation of Methane Molecules into C60 Fullerene Nanocage: DFT and DTFB-MD Simulations

Extensive urbanization has greatly raised the demand for cleaner coal- and petroleum-derived fuels. Mainly composed of methane, natural gas represents a promising alternative for this purpose, making its storage a significant topic. In the present research, deposition of methane molecules in C60 fullerene was investigated through a combined approach wherein density functional based tight bindin...

Insight from bi-directional pulling simulations

RNA/protein interactions play crucial roles in controlling gene expression. They are becoming important targets for pharmaceutical applications. Due to RNA flexibility and to the strength of electrostatic interactions, standard docking methods are insufficient. We here present a computational method which allows studying the binding of RNA molecules and charged peptides with atomistic, explicit...

from historical facts to geo-political realities: relation between turkey and armenia ( 1915 – 2010)

armenias geopolitics and its historical experience have had a determining impact on the character of its foreign policy .present-day armenia is a small, landlocked country with _11,620 square miles area armenias landlocked nature makes it dependent on the benevolence of its neighbors for access to the outside world a fact that gives it a sense of isolation and vulnerability. as it was indic...

Insight Into the Editor: Christian Weber, MD.

Surface tensions in NaCl-water-air systems from MD simulations.

Surface tensions for liquid-vapor (lv), solid-liquid (sl), and solid-vapor (sv) interfaces are calculated from molecular dynamics simulations of the NaCl-water-air system. Three distinct calculation techniques based on thermodynamic properties are used to describe the multicomponent mixtures. Simulations of each bulk phase (including a liquid saturated solution) and various interfaces are carri...