Sentence examples for molecular simulation approaches from inspiring English sources

Molecular simulation approaches have been used to enhance the understanding of complex chemical interactions in coatings related processes.

To investigate the conversion process of base flipping in the HhaI methyltransferase (M.HhaI), we performed different molecular simulation approaches on M.HhaI-DNA-S-adenosylhomocysteine ternary complex.

With the development of the molecular simulation approaches, novel drug targets of immense potential can be easily identified and can be used as lead molecules for the development of new drug targeted strategies.

The studies include multi-spectroscopic and molecular simulation approach with theoretical calculations [13 15].

A molecular simulation approach of polypyrrole nanoparticles was done considering full networking of 12 pyrrole rings joined in hexagonal arrangements.

One way to circumvent this issue is to use a molecular simulation approach in which each domain can be directly observed.

In this paper, we represent a computational pipeline in anaplastic lymphoma kinase (ALK) for SNP-centred study by the application of in silico prediction methods, molecular docking, and molecular dynamics simulation approaches.

The study conducted here makes use of molecular docking and molecular dynamics simulation approaches, which include the search in space for the energetically most favorable conformation of a protein-ligand complex and the scoring of the resulting geometries with respect to binding energy, to analyze the proteasome inhibitory potential of WA and to investigate the underlying inhibitory mechanism.

In these cases, the predictions may be improved by molecular dynamics simulation approaches.

This paper investigates the molecular modeling simulation approaches for understanding the blend compatibility/incompatibility of poly l-lactide), poly l-lactideinyl alcohol), PLL.

Molecular dynamics simulation approaches have also been extensively used to report the structural consequences of the deleterious predicted point mutations.