Sentence examples for molecular mechanical from inspiring English sources
In order to reveal the mechanism for force generation, many researchers have observed myosin's single molecular mechanical properties [3], [4].
Molecular mechanical models are used to explain some aspects of reaction kinetics and transport processes.
The dispersive correction is provided by a damped molecular mechanical potential.
In molecular mechanical approaches, atoms are usually defined as an atom type and a partial charge.
Usually, molecular descriptors can be obtained in various ways, including quantum chemical calculations, molecular mechanical calculations, and structure analyses.
To investigate the enzymatic reaction mechanism of CelS in cellulose degradation, quantum mechanical-molecular mechanical (QM/MM) simulations of CelS in complex with oligosaccharides have been performed.
The tetrahedral distortion of immobilized bis-ligand complexes (except the pseudo octahedral complex with L6) is confirmed by modeling the surface clusters by molecular-mechanical methods (MM2) and by semi-empirical quantum chemistry methods (PM3) as well.
It allows use of most types of conventional molecular-mechanical force fields and contains a variety of auxiliary terms for inter- and intramolecular interactions, including an harmonic bond-stretchings.
Methodology of the molecular-mechanical postdocking optimization for protein-ligand binding energy refinement after docking in the frame of the DISCORE program was applied to factor Xa. It was shown that the number of false predictions is reduced significantly by the postdocking optimization.
Here, we present the X-ray structure of the C-terminal Hg2+ complex of the C136A/C141A double mutant of the Tn 501 MerA catalytic core and explore the molecular mechanism of this Hg transfer with quantum mechanical/molecular mechanical (QM/MM) calculations.
