Understanding the molecular basis of their anticancer properties based on structure and activity is important for the rational design of novel chemotherapeutic agent [ 37].
Wie et al. [ 12] used a computational method called Theoretical Microscopic Titration Curves (THEMATICS), which computes theoretical electrostatic properties of residues based on structure information.
In this subsection, based on the structure properties of the offline optimal solution obtained, we give an intuitive understanding of the optimal solution.
In this study, the quantitative relationship between the heat of reaction and the molecular structures of organic peroxides was established based on quantitative structure property relationship (QSPR).
This leads to a parametrisation of decentralised structures based on the structural properties of the system.
A similar effect can be achieved by apriori filtering of candidate model structures based on their structural properties.
The oxygen diffusivity should be based on the pore structure properties of cementitious materials.
Traditional methods partition compounds into multiple subgroups based on their chemical structure properties only (i.e., chemical descriptors).
Based on the structure and properties of these automata, formal definitions of attained validity and certainty and also required complexity are defined as metrics of identification efficiency.
The software employs a Brownian dynamics engine to simulate reaction-diffusion systems at the reactive particle level, based on compartment properties, complex structure, and hydro-dynamic radii.
It is an implementation of a multistage protocol: rigid body docking, an energy based filtering, ranking the retained structures based on clustering properties, and finally, the refinement of a limited number of structures by energy minimization.
