In this work, the thermal reaction of aluminum (Al) and nickel oxide (NiO) was investigated by molecular dynamics simulations. Some effective features of reaction such as reaction temperature, the reaction mechanism, and diffusion rate of oxygen into aluminum structure were studied. ReaxFF force field was performed to study the Al/NiO thermite reaction behavior at five different temperatures (5...

human serum albumin (hsa) is the most abundant protein in the blood plasma. drug binding to hsa is crucial to study the absorption, distribution, metabolism, efficiency and bioavailability of drug molecules. in this study, isothermal titration calorimetry and molecular dynamics simulation of hsa and its complex with indometacin (im) were performed to investigate thermodynamics parameters and th...

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Thermostats As we have presented it so far, molecular dynamics is performed in the microcanonical ensemble of constant NVE variables (and technically also: total momentum P). We found that we could estimate the temperature using thermodynamic averages. It is often desirable, however, to specify the temperature a priori and perform a simulation in the canonical ensemble. There are several approa...

A Reduced Basis Method for Molecular Dynamics Simulation

On the basis of empirical evidence from molecular dynamics simulations, molecular conformational space can be described by means of a partition of central conical regions (cells) characterized by the dominance relations between cartesian coordinates. This work presents a geometric and combinatorial description of the cell arrangement which is polar to a 3x(N-1)-dimensional polytope. Conformatio...

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