Sentence examples for molecular dynamics calculation from inspiring English sources

Recently we developed an accelerated quantum chemical molecular dynamics program "colors", which is approximately 5000 times faster than the first principle quantum chemical molecular dynamics calculation.

The characteristic X-ray diffraction patterns observed at the various temperatures were reproduced well by a computer simulation technique utilizing the previously-reported molecular dynamics calculation results.

Models with the different cross-linking ratios were created in the molecular dynamics calculation step and uniaxial elongation simulations were performed.

A tight binding molecular dynamics calculation has been conducted to study the size and coordination dependence of bond length and bond energy of Pd atomic clusters of 1.2 5.4 nm in diameter.

The simulated protein structure based interaction analysis and molecular dynamics calculation indicate that the thermostability improvement of the mutant K406R-K573R was possibly due to the extra hydrogen bonds, the additional cation-π interactions, and the relatively compact conformation.

The dynamic properties and atomic configuration of Mg, Mg Zn, Mg Zn Ca and Mg Zn Ca Cu liquid and solid systems were comprehensively studied using ab initio molecular dynamics calculation.

Diffusion and reaction in composite catalyst particles were calculated using the dusty-gas-model, Monte Carlo and Molecular dynamics calculations for the determination of multicomponent diffusivities of molecules participating in the methanol-to-olefins synthesis.

The corresponding changes of the free energy were calculated by a protocol consisting of FoldX and molecular dynamics calculations.

Molecular dynamics calculations showed stable structure for the MurD-inhibitor complex.

A method of optimizing molecular dynamics calculations is presented.

Results are analyzed in the context of molecular dynamics calculations of electron-lattice energy transfer.