Improving molecular simulation : a meta optimisation of Monte Carlo parameters

Gyration Radius and Energy Study at Different Temperatures for Acetylcholine Receptor Protein in Gas Phase by Monte Carlo, Molecular and Langevin Dynamics Simulations

The determination of gyration radius is a strong research for configuration of a Macromolecule. Italso reflects molecular compactness shape. In this work, to characterize the behavior of theprotein, we observe quantities such as the radius of gyration and the average energy. We studiedthe changes of these factors as a function of temperature for Acetylcholine receptor protein in gasphase with n...

Molecular Simulation of Asphaltene Aggregation in Crude Oil by Monte Carlo Method

A Reliability Approach on Redesigning the Warehouses in Supply Chain with Uncertain Parameters via Integrated Monte Carlo Simulation and Tuned Artificial Neural Network

In this paper, a reliability approach on reconfiguration decisions in a supply chain network is studied based on coupling the simulation concepts and artificial neural network. In other words, due to the limited budget for warehouse relocation in a supply chain, the failure probability is assessed for determining the robust decision for future supply chain configuration. Traditional solving ...

Investigation of Monte Carlo, Molecular Dynamic and Langevin dynamic simulation methods for Albumin- Methanol system and Albumin-Water system

Serum Albumin is the most aboundant protein in blood plasma. Its two major roles aremaintaining osmotic pressure and depositing and transporting compounds. In this paper,Albumin-methanol solution simulation is carried out by three techniques including MonteCarlo (MC), Molecular Dynamic (MD) and Langevin Dynamic (LD) simulations. Byinvestigating energy changes by time and temperature (between 27...

Energy study at different solvents for potassium Channel Protein by Monte Carlo, Molecular and Langevin Dynamics Simulations

Potassium Channels allow potassium flux and are essential for the generation of electric current acrossexcitable membranes. Potassium Channels are also the targets of various intracellular controlmechanisms; such that the suboptimal regulation of channel function might be related to pathologicalconditions. Realistic studies of ion current in biologic channels present a major challenge for compu...