Sentence examples for molecular design tools from inspiring English sources

Recent advances in the computer-aided molecular design tools, in particular molecular dynamics (MD) simulation studies, offer an appropriate low-cost approach for such optimization.

Chemical modifications such as changing the position of heteroatom, introducing different substituents and π-conjugated cores are powerful molecular design tools to modulate their optical and electrochemical performance.

In this paper, we highlight the significant developments, current challenges and future opportunities in field of chemical product design using computer aided molecular design tools.

It is supported by information and communication technologies (ICT) and integrates a computer aided molecular design tool.

Consequently, this new perspective of agglomeration formation may provide a molecular design tool for synthesising spin crossover metal complexes for high performance thermo-electrochemical electricity generation.

In this paper, the significant development, current challenges and future opportunities in the field of chemical product design using computer-aided molecular design (CAMD) tools are highlighted.

A similar 'indirect' design approach has been adopted by Frenkel et al. [2], using their de novo molecular design computational tool Pro_Ligand.

The proposed framework is offered in a software-as-a-service approach where molecular and process design tools as well as multiobjective decision making and sensitivity analysis tools exploit distributed resources under the coordination of dedicated middleware services accessed through a web interface.

For molecular products, computer-aided design tools are used to predict the physicochemical properties of single molecules and blends.

The OpenMolGRID system provides a grid-enabled infrastructure for molecular design and engineering, including tools for QSAR/QSPR modelling and building automated scientific workflows on top of the UNICORE Grid middleware.

In this scenario, computer-aided molecular design techniques are offering important tools, mainly as a consequence of the increasing structural information available for these targets.