Sentence examples for molecular design algorithms from inspiring English sources

Current molecular design algorithms are applicable only in non-reactive systems.

Results show the efficacy of the formulation, and provide evidence that the Tabu search algorithm is more suitable for this type of molecular design algorithm than the commercially available deterministic approach.

In this work, a molecular design algorithm has been developed that incorporates property models that are non-linear functions of TIs for the design of optimal products without restriction on the number of unknown reactants and products.

In this work, a molecular design algorithm has been developed that incorporates property models that are non-linear functions of TIs for the design of optimal products without restriction on number of unknown reactants and products.

The simulator is interfaced with available molecular design synthesis algorithms to search and select chemicals of desired and/or optimal performance.

This paper presents a novel Computer Aided Molecular Design (CAMD) algorithm for managing the subjectivity issues in multi-objective molecular design problem.

Here, the desired properties of a polymer is given as input in the polymer design problem, computer aided molecular design (CAMD) algorithm using group contribution plus models (macro-meso scale) gives out the polymer repeat unit structures satisfying the desired properties as output.

Evolutionary molecular design based on genetic algorithms (GAs) has been demonstrated to be a flexible and efficient optimization approach with potential for locating global optima.

A computational strategy combining computational protein design algorithms and molecular dynamics simulations was developed to model the binding modes of donor substrates in the gTG2 active site.

The paper discusses the representation schemes and the synthesis algorithm developed for molecular design.

A detailed implementation of the Tabu search (TS) algorithm for computer-aided molecular design (CAMD) of transition metal catalysts is presented in this paper.