Sentence examples for molecular simulation protocols from inspiring English sources
The library was screened by using different molecular simulation protocols, resulting in the selection of 15 peptide candidates.
Accordingly, in this chapter, we present a multiscale molecular simulation protocol for predicting morphologies and properties of nanostructured polymer systems, and we apply it to three examples of industrial relevance.
On the basis of this rescoring protocol we tested several molecular dynamics simulation protocols in combination with different MM-PBSA, and MM-GBSA calculation procedures using Amber 10 [2] and Gromacs 4 [3].
Proper energy minimisation is routinely performed in the subsequent molecular dynamics simulation protocol (we used a steepest-descent method).
Filtered structures were then used in more sophisticated molecular docking simulations protocols (i.e., Glide/SP; Glide/XP; Glide/IFD; Glide/QPLD, and GOLD).
The algorithms can also be used to compare different simulation protocols [81] or molecular force fields [14].
The multi-purpose simulation code of the molecular simulation package was used for all simulations [28].
This modified PR reproduces experimental and molecular simulation results satisfactorily.
Molecular simulation represents a complementary approach.
Molecular dynamics simulations of the pentameric protein were performed using the GROMOS11 molecular simulation package.
Standard simulation protocols were followed (Beck and Daggett, 2004).
