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The Institute of Theoretical and Computational Chemistry of the UB launches the app ModMol to observe molecules in 3D

 

 

15/12/2020

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The Institute of Theoretical and Computational Chemistry of the University of Barcelona (IQTCUB) launches the app ModMol for phone devices, which allows the visualization and editing of molecules in an augmented reality environment.

ModMol creates a three-dimensional molecular representation of organic and inorganic systems and biomolecules. At the moment, it works with 115 molecules on which it can offer general information such as the chemical formula or its properties. Among other things, it can find the structure of the acetic acid, cholesterol and caffeine, as well as polymers, carbon nanotubes and proteins. The database of compounds is updated constantly, and its aim is to include significant examples of each of the groups of the most relevant chemical structures.

Customizing molecules

ModMol enables users to edit molecules using any element of the period table and it has a library of standard fragments that can be used for that. The program has two building modalities, which enables the creation of molecules from the very beginning, and the edition of any molecule that has been previously loaded. That is, one can see and manipulate molecular structures designed by the users, with the phone device.

The app allows elements and molecules to be linked to build new compounds, which can then be saved and exported from the mobile to another device in a format compatible with other standard molecular visualization programs.

This tool is primarily intended to help Chemistry, Chemical Engineering, Biology or Pharmacy students to visualize molecular structures, with special emphasis on aspects such as stereochemistry. Students will be able to easily observe three-dimensional structures of different molecules and nanostructures, at the same time as studying their chemical-physical properties and their reactivity, thus complementing the available didactic material.

Moreover, researchers who wish to visualize a compound on which they are working, can do so easily, having the chance to modify and edit it and then save it on their phone device.

The development of the tool has been carried out jointly with  VISYON, a company belonging to the Grupo Mediapro. The app, with the information in English, can be downloaded for free from the  Google Play and App Store platforms.

This project has been carried out thanks to the support from the María de Maeztu 2017 Units of Excellence program, and the funding from the Ministry of Science and Innovation and the State Research Agency.




 

 

About the Institute of Theoretical and Computational Chemistry of the University of Barcelona

The Institute of Theoretical and Computational Chemistry of the University of Barcelona (IQTCUB) is one of the seventeen research institutes of the University to carry out interdisciplinary studies in different fields of science. The Institute has been awarded the María de Maeztu Unit of Excellence since 2017. The IQTCUB is made up of more than 90 researchers working on the development of computational tools and methods, the simulation of structures or the study of the dynamics and reactivity of chemical reactions, as well as biological systems and soft matter.

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