Visualizing 3D Molecular Structures Using an Augmented Reality App

2019 ◽  
Author(s):  
Kristina Eriksen ◽  
Bjarne Nielsen ◽  
Michael Pittelkow
Keyword(s):  
Augmented Reality ◽  
Small Molecules ◽  
Computer Modelling ◽  
Simple Procedure ◽  
3D Structure ◽  
Molecular Structures ◽  
Free Software ◽  
Programming Skills ◽  
2D Space ◽  
Made In

<p>We present a simple procedure to make an augmented reality app to visualize any 3D chemical model. The molecular structure may be based on data from crystallographic data or from computer modelling. This guide is made in such a way, that no programming skills are needed and the procedure uses free software and is a way to visualize 3D structures that are normally difficult to comprehend in the 2D space of paper. The process can be applied to make 3D representation of any 2D object, and we envisage the app to be useful when visualizing simple stereochemical problems, when presenting a complex 3D structure on a poster presentation or even in audio-visual presentations. The method works for all molecules including small molecules, supramolecular structures, MOFs and biomacromolecules.</p>

scholarly journals Visualizing 3D Molecular Structures Using an Augmented Reality App

2019 ◽  
Author(s):  
Kristina Eriksen ◽  
Bjarne Nielsen ◽  
Michael Pittelkow
Keyword(s):  
Augmented Reality ◽  
Small Molecules ◽  
Computer Modelling ◽  
Simple Procedure ◽  
3D Structure ◽  
Molecular Structures ◽  
Free Software ◽  
Programming Skills ◽  
2D Space ◽  
Made In

<p>We present a simple procedure to make an augmented reality app to visualize any 3D chemical model. The molecular structure may be based on data from crystallographic data or from computer modelling. This guide is made in such a way, that no programming skills are needed and the procedure uses free software and is a way to visualize 3D structures that are normally difficult to comprehend in the 2D space of paper. The process can be applied to make 3D representation of any 2D object, and we envisage the app to be useful when visualizing simple stereochemical problems, when presenting a complex 3D structure on a poster presentation or even in audio-visual presentations. The method works for all molecules including small molecules, supramolecular structures, MOFs and biomacromolecules.</p>

scholarly journals MolAR: Bringing Chemical Structures to Life with Augmented Reality and Machine Learning

2021 ◽  
Author(s):  
Sukolsak Sakshuwong ◽  
Hayley Weir ◽  
Umberto Raucci ◽  
Todd J. Martínez
Keyword(s):  
Machine Learning ◽  
Augmented Reality ◽  
3D Structure ◽  
Three Dimensional ◽  
Real Life ◽  
Data Bank ◽  
Molecular Structures ◽  
Chemical Structures ◽  
Food And Drink ◽  
Research And Education

Visualizing three-dimensional molecular structures is crucial to understanding and predicting their chemical behavior. Existing visualization software, however, can be cumbersome to use, and, for many, hand-drawn skeletal structures remain the preferred method of chemical communication. Although convenient, the static, two-dimensional nature of these drawings can be misleading in conveying the molecule’s 3D structure, not to mention that dynamic movement is completely disregarded. Here, we combine machine learning and augmented reality (AR) to develop MolAR, an immersive mobile application for visualizing molecules in real-world scenes. The application uses deep learning to recognize hand-drawn hydrocarbons structures which it converts into interactive 3D molecules in AR. Users can also “hunt” for chemicals in food and drink to uncover molecules in their real-life environment. A variety of interesting molecules are pre-loaded into the application, and users can visualize molecules in PubChem by providing their name or SMILES string and proteins in the Protein Data Bank by providing their PDB ID. MolAR was designed to be used in both research and education settings, providing an almost barrierless platform to visualize and interact with 3D molecular structures in a uniquely immersive way.

Further Discussion on the White-Noise Approach for Predicting Slow-Drifts in FAST

2018 ◽  
Author(s):  
Lucas H. S. do Carmo ◽  
Ewerton C. Camargo ◽  
Alexandre N. Simos
Keyword(s):  
White Noise ◽  
Previous Analysis ◽  
Simple Procedure ◽  
Frequency Domain Analysis ◽  
Common Procedure ◽  
Slow Drift ◽  
Detailed Evaluation ◽  
The Subject ◽  
Wave Induced ◽  
Made In

Making use of theoretical approximations for the computation of the wave-induced slow-drift forces is a common procedure in the early stages of design of a new floating unit. They can help reducing the computational burden in two different fronts: for generating the QTFs in a frequency domain analysis, and during the subsequent execution of time-domain simulations. In a previous paper, we have discussed a simple procedure for making use of the white-noise approximation in FAST, without the need for any modification of the software. The proposal only requires restricting the computation of the QTFs to pairs of frequencies that are indeed essential to the slow-drift dynamics. For this, however, an additional assumption is made, considering that each motion is decoupled from those in the other dofs. In the present paper, a more detailed analysis of the subject is made, in order to clarify the theoretical aspects of the procedure and supplement the previous analysis. Once again, the results are based on the data available for the OC4 FOWT. The accuracy obtained with the procedure is discussed not only in terms of the resulting motions, but also comparing its effects on the second-order force spectra. A more detailed evaluation of the dynamic couplings is presented, and comparisons with the results obtained with Newman’s approximation are made in simulations involving waves only.

scholarly journals Demonstration of protocol for computer-aided forensic facial reconstruction with free software and photogrammetry

2014 ◽  
Vol 2 (1) ◽  
pp. 77 ◽  
Author(s):  
Cícero André da Costa Moraes ◽  
Paulo Eduardo Miamoto Dias ◽  
Rodolfo Francisco Haltenhoff Melani
Keyword(s):  
Point Cloud ◽  
Technological Development ◽  
Skin Layer ◽  
Free Software ◽  
Facial Reconstruction ◽  
Digital Cameras ◽  
Basic Training ◽  
3D Mesh ◽  
Computer Aided ◽  
Made In

Purpose: Forensic facial reconstruction (FFR) is an auxiliary technique that approximates a face in order to generate identifications. Technological development allows access to open software that can be applied to FFR. The demonstrated protocol has features from creating 3D replicas of the skull to finishing and displaying the reconstruction. PPT GUI is used for 3D scanning, and the resulting point cloud is converted into a 3D mesh in MeshLab. The sculpture is made in Blender, according to the user’s preferred technique. The adaptation of the skin layer and finishing of the reconstruction is optimized with the use of templates. In this phase, details can also be hand-carved. Allied to basic training in the software featured in this protocol, the open access to these tools and its independence of imaging hardware other than digital cameras is an advantage to its application in forensic and research contexts.

Augmented Reality as a New Media for Supporting Mobile-Learning

2016 ◽  
pp. 655-672
Author(s):  
Mauro Figueiredo ◽  
José Gomes ◽  
Cristina Maria Cardoso Gomes ◽  
Rui Gaspar ◽  
João Madeira Lopes
Keyword(s):  
Augmented Reality ◽  
New Media ◽  
Mobile Device ◽  
Mobile Technologies ◽  
Supplementary Information ◽  
Educational Activities ◽  
Teaching Activities ◽  
Teachers And Students ◽  
Programming Skills ◽  
User Friendly

Combining mobile technologies with Augmented Reality (AR) has recently enabled the ubiquity of AR technologies in our everyday life. We believe that the use of augmented reality will change significantly the teaching activities by enabling the addition of supplementary information that is seen on a mobile device. This chapter presents the most popular augmented reality applications and we select AR eco-systems to be used in daily teaching activities which are user friendly, do not require programming skills and are free. Different augmented reality technologies are explored in this chapter. It is presented the creation of two novel augmented reality books. One developed with teachers and students. Another book that was developed for increasing the interest of reading for children that is being used by storytellers. Several examples are also presented that are used in educational activities, from kindergarten, elementary, secondary schools and university, to improve reading, comprehension, learning of music and better understand the drawing of orthographic views.

Polymer Liquid Crystals and Their Blends: A Hierarchy of Structures

1991 ◽  
Vol 255 ◽  
Author(s):  
Witold Brostow ◽  
Michael Hess
Keyword(s):  
Liquid Crystals ◽  
Building Materials ◽  
Computer Modelling ◽  
Hierarchical Structures ◽  
Building Blocks ◽  
Molecular Structures ◽  
Polymer Liquid ◽  
Phase Structures ◽  
Smectic Phases ◽  
Polymer Liquid Crystals

AbstractHierarchical structures are possible in polymer liquid crystals (PLCs) since each molecule contains at least two kinds of building blocks that are not homeomorphic to each other. We discuss some examples of molecular structures and phase structures of monomer liquid crystals (MLCs) and PLCs: smectic phases formed by interdigitated MLC molecules; PLC molecule classification based on increasing complexity – and its consequences on properties of the materials; and formation and phase structures of LC-rich islands in PLCs and in PLC blends. Some rules pertaining to hierarchical structures are formulated. The knowledge of hierarchies is neccessary – but not sufficient – for intelligent procesing of PLCs and their blends and for achieving properties defined in advance. Computer modelling represents another important element of building materials to order.

Serious Games, Remote Laboratories and Augmented Reality to Develop and Assess Programming Skills

2014 ◽  
pp. 29-36
Author(s):  
Mariluz Guenaga ◽  
Iratxe Menchaca ◽  
Alex Ortiz de Guinea ◽  
Olga Dziabenko ◽  
Javier García-Zubía ◽  
...  
Keyword(s):  
Augmented Reality ◽  
Serious Games ◽  
Remote Laboratories ◽  
Programming Skills

Quantifying Voc loss induced by alkyl pendants of acceptors in organic solar cells

2020 ◽  
Vol 8 (36) ◽  
pp. 12568-12577
Author(s):  
Xiaoyu Liu ◽  
Zhong Zheng ◽  
Ye Xu ◽  
Jianqiu Wang ◽  
Yafei Wang ◽  
...  
Keyword(s):  
Solar Cells ◽  
Organic Solar Cells ◽  
Optoelectronic Properties ◽  
Molecular Structures ◽  
Organic Photovoltaic ◽  
Bulk Heterojunctions ◽  
Properties Of Materials ◽  
Made In

In the organic photovoltaic community, extensive efforts have been made in proposing resolutions for depressing Voc loss related to the molecular structures and optoelectronic properties of materials in bulk heterojunctions.

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