Molecular simulation was also made on the basis of the radius distribution function.
We present an application for the calculation of radial distribution functions for molecular centres of mass, based on trajectories generated by molecular simulation methods (Molecular Dynamics, Monte Carlo).
By means of molecular simulation we can monitor the evolution of a forming molecular crystal nucleus as a function of size.
The multi-purpose simulation code of the molecular simulation package was used for all simulations [28].
Molecular dynamics simulations of the pentameric protein were performed using the GROMOS11 molecular simulation package.
The robustness of molecular simulation results is difficult to assess.
Molecular simulations are carried out using the CHARMM19 all-atom energy function with an effective Gaussian model for the water solvent [22], [23].
Using molecular simulations, it has been shown that PS-NPs could easily permeate into lipid membranes, which could severely affect membrane activity and therefore cellular functions [20].
Activation free energies can be calculated from molecular simulations, such as molecular dynamics simulations.
In the molecular and structural biology world, such simulations are generally called Molecular Simulations (MS).
