Sentence examples for by molecular simulation and from inspiring English sources
Razavi, A. M., Wuest, W. M. & Voelz, V. A. Computational screening and selection of cyclic peptide hairpin mimetics by molecular simulation and kinetic network models.
The targeting efficiency of TR with integrin was evaluated by molecular simulation and docking studies.
Accordingly, the chain conformations of different PI fibers were described by molecular simulation, and a molecular packing model was proposed to explain this structure-property contradiction.
To model ACF3, the pores are described as slit-shaped with a pore size distribution that was determined by molecular simulation and the statistics integral equation.
This chapter discusses the structural characterization of nano- and mesoporous materials by molecular simulations and describes the advantages of using simple molecular simulation tools, such as standard grand canonical Monte Carlo simulation method (GCMC) performed in individual pores, to precisely characterize adsorbent materials.
This may be explained in part by anti/ syn base flipping of the terminal adenine as predicted by molecular simulations and suggested by solution NMR studies.
The order disorder transition that occurs in the second case, has also been observed experimentally for adsorption on a graphite surface, and is supported by molecular simulation (Duval and Thomy, 1975; Ustinov and Do, 2012).
The experimental findings were also proven by molecular simulation studies and by calculating RMSD and intermolecular hydrogen bonding through Schrodinger software.
The existence of this limit is suggested by: extrapolation of the experimentally measured boiling temperatures, by critical behavior polymer solutions, by engineering equations of state, and by molecular simulation results.
The Gibbs Duhem integration method provides a means to evaluate the equilibrium properties of coexisting phases efficiently and reliably by molecular simulation.
To explain the site-dependent GlcNAc binding activity of M-ficolin, which was earlier observed [28], we further investigated the difference in binding of GlcNAc to the His residues (His251, His284 and His297) by molecular simulation at the atomic level.
