Does Expanding or Contracting MgO Lattice Really Help with Corrosion Resistance of Mg Surface: Insights from Molecular Dynamics Simulations

Monoamine transporters: insights from molecular dynamics simulations

The human monoamine transporters (MATs) facilitate the reuptake of the neurotransmitters serotonin, dopamine, and norepinephrine from the synaptic cleft. Imbalance in monoaminergic neurotransmission is linked to various diseases including major depression, attention deficit hyperactivity disorder, schizophrenia, and Parkinson's disease. Inhibition of the MATs is thus an important strategy for t...

Long Range Corrections to the Vapor-Liquid Equilibrium and Surface Tension of Methane with NVT Molecular Dynamics Simulations

Analysis of Flow of Nanofluid through a Porous Channel with Expanding or Contracting Walls using Chebychev Spectral Collocation Method

In this work, we applied Chebychev spectral collocation method to analyze the unsteady two-dimensional flow of nanofluid in a porous channel through expanding or contracting walls with large injection or suction. The solutions are used to study the effects of various parameters on the flow of the nanofluid in the porous channel. From the analysis, It was established that increase in expansion r...

Insights into channel dysfunction from modelling and molecular dynamics simulations

Developments in structural biology mean that the number of different ion channel structures has increased significantly in recent years. Structures of ion channels enable us to rationalize how mutations may lead to channelopathies. However, determining the structures of ion channels is still not trivial, especially as they necessarily exist in many distinct functional states. Therefore, the use...

Ice formation on kaolinite: Insights from molecular dynamics simulations.

The formation of ice affects many aspects of our everyday life as well as important technologies such as cryotherapy and cryopreservation. Foreign substances almost always aid water freezing through heterogeneous ice nucleation, but the molecular details of this process remain largely unknown. In fact, insight into the microscopic mechanism of ice formation on different substrates is difficult ...