Sentence examples for molecular mechanics based from inspiring English sources
molecular mechanics based on force fields.
We present results of a molecular mechanics based model of the energy minimized unit cell structure.
This article investigates, by molecular mechanics based on force fields (MMFF), the thermal performance of nanofins made of single wall CNTs (SW-CNTs).
The results were rationalized by molecular mechanics based protocols that have as a starting point the structures of the HIV-1 protease inhibitor complexes differing in the protonation states as predicted by our calculations.
Equivalent nonlinear fracture models for pristine and reconstructed one- and two-atom vacancy defected single wall carbon nanotubes are developed by using the molecular mechanics based models where the initial reconstructed nanotube models are obtained by using molecular dynamic simulations and nonlinear characteristic of the covalent bonds are obtained by using the modified Morse potential.
Each molecular mechanics based minimum energy conformer was reoptimized with the density functional theory B3LYP/6-31g* B3LYP/6-31g*
Although useful for rank-ordering compounds [47], the molecular-mechanics based scoring function used here also cannot be interpreted in terms of absolute binding affinities, in part because entropy losses are not computed.
Our scoring method consists of two steps: predicting the binding poses of ligands using a docking program, and then refining and rescoring those protein-ligand complexes using a more computationally intensive molecular-mechanics based energy function.
A molecular mechanics model based on the UFF potential is used to benchmark the hybrid FE models developed.
Therefore, this research focuses on using Molecular Mechanics Simulator based on frontier orbital theory to obtain the optimum loading of phenyl groups on the silica gel in order to reach the maximum adsorption capacity of HMF.
The crystal structure of the Form II modification of isotactic poly(4-methyl-pentene-1) (P4MP1) is derived by molecular mechanics modeling based on electron diffraction patterns of single crystals and on earlier X-ray powder diffraction patterns.
