Sentence examples for molecular modeling approach from inspiring English sources

The model of Shikimate Kinase is generated using a comparative molecular modeling approach and the best model is selected based on stereochemical properties.

These two parameters were calculated via density-functional theory method B3LYP/6-31G B3LYP/6-31Gandmolecularapproach.

Structure activity relationship were explained with the help of molecular modeling approach.

For cocrystals, an antioxidant hydrophilic coformer was strategically selected using molecular modeling approach.

Molecular modeling approach in conjunction with clustering analysis was used to predict the most suitable dummy template.

Three-dimensional structure of the targeted protein was constructed using molecular modeling approach followed by 100 ns molecular dynamics simulations.

Molecular modeling approaches indicated that anandamide interacts with the β face of cholesterol.

Molecular modeling approaches may be adapted to study the interactions of environmental chemicals with biomolecular targets.

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

An understanding of the thermophysical properties and phase behavior of these molecules are therefore important to the investigation and design of biodiesel processes; however, such data is limited, making the development of molecular based modeling approaches that can accurately and reliably determine the thermophysical properties of fatty acid methyl esters an important research area.

In this chapter, we discuss the use of the virtual combinatorial library approach, using molecular modeling software, in the design of small molecule adjuvants with desirable pharmacokinetic properties and "drug-likeness".