Sentence examples for molecular dynamics procedure from inspiring English sources

However, this must be proved with applying non-equilibrium molecular dynamics procedure.

This finding should lend additional credence to our previous results [20], despite the approximations of the computational approach used in that study, which allows for only single-point computations of Poisson-Boltzmann solvation energies for the most stable minima of the molecular dynamics procedure.

In this computational approach, a multistage minimization and molecular dynamics modelling procedure used the structure of the PulG subunit and symmetry parameters of the helix obtained from classical EM studies (Campos, Francetic and Nilges 2011).

The molecular dynamics and screening procedure used was done identically for each variant with AMBER11.

Supporting information includes supplementary tables and figures, methods for molecular dynamics simulation, synthetic procedures, experimental details, analytical data for all new synthetic compounds, NMR spectra.

We use molecular dynamics (MD) with a procedure to describe chemical reactions to predict the atomic structure and properties of the thermosetting polymer epoxy EPON-862 and curing agent DETDA.

Solvent (with sphere of radius of 35 Å) was added to this structure, and equilibrated, followed by a molecular dynamics minimisation and heating procedure to 298 K of the full structure using the CHARMM force field.[ 20] The total model has 10 011 atoms and includes 2269 TIP3P water molecules.

To investigate the detailed binding procedures, molecular dynamics simulations were conducted on the hybrid [3 + 1] form-one human telomeric intra-molecular G-quadruplex.

Moreover, the experimental results are in good agreement with the theoretical calculations performed by combining molecular dynamics and Monte Carlo sampling procedures.

After equilibration step on simulation cell and achieve the minimum energy of composition of matrix, we performed an anneal procedure with molecular dynamics which it is included some consecutive NPT dynamics simulation cycles with temperature treatment.

Structure refinement of the complex was performed using the following molecular dynamics simulated annealing (MD-SA) procedure: the MD-SA was started at 1000 K, after an initial 1 ps stage of fast heating the system was cooled down to 10 K at a constant rate of 5 K/0.3 ps.