scholarly journals The never-ending quest to understand the shapes and motions of molecules

2021 ◽  
Author(s):  
Marc Baaden
Keyword(s):  
Virtual Reality ◽  
Computational Analysis ◽  
Structural Data ◽  
Molecular Structures ◽  
Use Cases ◽  
Molecular Medicine ◽  
Omics Data ◽  
Molecular Motions ◽  
Feature Article

Why is it so important to know the shape of molecules? How can virtual reality and advances in scientific visualization help? These are recurrent questions about the importance of understanding molecular shapes and molecular motions. In this brief feature article some background is provided to better understand the central role played by visual and computational analysis of molecular structures. The role of hardware devices and software tools to assist scientists in this quest is pointed out, along with challenges to share visual experiences more broadly. These topics touch upon many current questions in research. Examples related to biological membranes, molecular medicine, -omics data and SARS-Cov-2 structural data are provided to illustrate convincing use cases.

Top-Down Processing and Visual Reorientation Illusions in a Virtual Reality Environment

2004 ◽  
Vol 63 (3) ◽  
pp. 143-149 ◽  
Author(s):  
Fred W. Mast ◽  
Charles M. Oman
Keyword(s):  
Virtual Reality ◽  
Visual Processing ◽  
Line Length ◽  
Perceptual Cues ◽  
Virtual Reality Environment ◽  
Top Down ◽  
Test Conditions ◽  
The Subject ◽  
Processing Mechanisms

The role of top-down processing on the horizontal-vertical line length illusion was examined by means of an ambiguous room with dual visual verticals. In one of the test conditions, the subjects were cued to one of the two verticals and were instructed to cognitively reassign the apparent vertical to the cued orientation. When they have mentally adjusted their perception, two lines in a plus sign configuration appeared and the subjects had to evaluate which line was longer. The results showed that the line length appeared longer when it was aligned with the direction of the vertical currently perceived by the subject. This study provides a demonstration that top-down processing influences lower level visual processing mechanisms. In another test condition, the subjects had all perceptual cues available and the influence was even stronger.

The role of virtual reality in the training for carotid artery stenting: the perspective of trainees

2019 ◽  
Vol 26 (1) ◽  
Author(s):  
Daniela Mazzaccaro ◽  
Rim Miri ◽  
Bilel Derbel ◽  
Paolo Righini ◽  
Giovanni Nano
Keyword(s):  
Virtual Reality ◽  
Carotid Artery ◽  
Carotid Artery Stenting

Turning data into reality

2018 ◽  
Author(s):  
S Leinster-Evans ◽  
J Newell ◽  
S Luck
Keyword(s):  
Virtual Reality ◽  
Mixed Reality ◽  
Training System ◽  
Value Proposition ◽  
Immersive Environments ◽  
Training Environment ◽  
Service Support ◽  
Rich Data ◽  
And Training

This paper looks to expand on the INEC 2016 paper ‘The future role of virtual reality within warship support solutions for the Queen Elizabeth Class aircraft carriers’ presented by Ross Basketter, Craig Birchmore and Abbi Fisher from BAE Systems in May 2016 and the EAAW VII paper ‘Testing the boundaries of virtual reality within ship support’ presented by John Newell from BAE Systems and Simon Luck from BMT DSL in June 2017. BAE Systems and BMT have developed a 3D walkthrough training system that supports the teams working closely with the QEC Aircraft Carriers in Portsmouth and this work was presented at EAAW VII. Since then this work has been extended to demonstrate the art of the possible on Type 26. This latter piece of work is designed to explore the role of 3D immersive environments in the development and fielding of support and training solutions, across the range of support disciplines. The combined team are looking at how this digital thread leads from design of platforms, both surface and subsurface, through build into in-service support and training. This rich data and ways in which it could be used in the whole lifecycle of the ship, from design and development (used for spatial acceptance, HazID, etc) all the way through to operational support and maintenance (in conjunction with big data coming off from the ship coupled with digital tech docs for maintenance procedures) using constantly developing technologies such as 3D, Virtual Reality, Augmented Reality and Mixed Reality, will be proposed.  The drive towards gamification in the training environment to keep younger recruits interested and shortening course lengths will be explored. The paper develops the options and looks to how this technology can be used and where the value proposition lies. 

Exchange Spin Coupling from Gaussian Process Regression

2020 ◽  
Author(s):  
Marc Philipp Bahlke ◽  
Natnael Mogos ◽  
Jonny Proppe ◽  
Carmen Herrmann
Keyword(s):  
Machine Learning ◽  
Gaussian Process ◽  
Gaussian Process Regression ◽  
Molecular Magnets ◽  
Molecular Structures ◽  
Spin Coupling ◽  
Structure Property ◽  
Data Set ◽  
Uncertainty Estimates

Heisenberg exchange spin coupling between metal centers is essential for describing and understanding the electronic structure of many molecular catalysts, metalloenzymes, and molecular magnets for potential application in information technology. We explore the machine-learnability of exchange spin coupling, which has not been studied yet. We employ Gaussian process regression since it can potentially deal with small training sets (as likely associated with the rather complex molecular structures required for exploring spin coupling) and since it provides uncertainty estimates (“error bars”) along with predicted values. We compare a range of descriptors and kernels for 257 small dicopper complexes and find that a simple descriptor based on chemical intuition, consisting only of copper-bridge angles and copper-copper distances, clearly outperforms several more sophisticated descriptors when it comes to extrapolating towards larger experimentally relevant complexes. Exchange spin coupling is similarly easy to learn as the polarizability, while learning dipole moments is much harder. The strength of the sophisticated descriptors lies in their ability to linearize structure-property relationships, to the point that a simple linear ridge regression performs just as well as the kernel-based machine-learning model for our small dicopper data set. The superior extrapolation performance of the simple descriptor is unique to exchange spin coupling, reinforcing the crucial role of choosing a suitable descriptor, and highlighting the interesting question of the role of chemical intuition vs. systematic or automated selection of features for machine learning in chemistry and material science.

The Role of microRNAs in the Viral Infections

2019 ◽  
Vol 24 (39) ◽  
pp. 4659-4667 ◽  
Author(s):  
Mona Fani ◽  
Milad Zandi ◽  
Majid Rezayi ◽  
Nastaran Khodadad ◽  
Hadis Langari ◽  
...  
Keyword(s):  
Viral Infections ◽  
Rna Viruses ◽  
Regulation Of Gene Expression ◽  
Molecular Structures ◽  
Main Function ◽  
Cellular Functions ◽  
Viral Genes ◽  
Non Coding Rnas ◽  
Post Transcriptional Regulation

MicroRNAs (miRNAs) are non-coding RNAs with 19 to 24 nucleotides which are evolutionally conserved. MicroRNAs play a regulatory role in many cellular functions such as immune mechanisms, apoptosis, and tumorigenesis. The main function of miRNAs is the post-transcriptional regulation of gene expression via mRNA degradation or inhibition of translation. In fact, many of them act as an oncogene or tumor suppressor. These molecular structures participate in many physiological and pathological processes of the cell. The virus can also produce them for developing its pathogenic processes. It was initially thought that viruses without nuclear replication cycle such as Poxviridae and RNA viruses can not code miRNA, but recently, it has been proven that RNA viruses can also produce miRNA. The aim of this articles is to describe viral miRNAs biogenesis and their effects on cellular and viral genes.

The application of virtual reality in health professions� digital education: a narrative review (Preprint)

2018 ◽  
Author(s):  
Lorraine Tudor Car ◽  
Bhone Myint Kyaw ◽  
Josip Car
Keyword(s):  
Virtual Reality ◽  
Professional Education ◽  
Health Professions ◽  
Health Professions Education ◽  
Narrative Review ◽  
Current Evidence ◽  
Future Research ◽  
Educational Content ◽  
Potential Applications

BACKGROUND Digital technology called Virtual Reality (VR) is increasingly employed in health professions’ education. Yet, based on the current evidence, its use is narrowed around a few most applications and disciplines. There is a lack of an overview that would capture the diversity of different VR applications in health professions’ education and inform its use and research. OBJECTIVE This narrative review aims to explore different potential applications of VR in health professions’ education. METHODS The narrative synthesis approach to literature review was used to analyse the existing evidence. RESULTS We outline the role of VR features such as immersion, interactivity and feedback and explain the role of VR devices. Based on the type and scope of educational content VR can represent space, individuals, objects, structures or their combination. Application of VR in medical education encompasses environmental, organ and micro level. Environmental VR focuses on training in relation to health professionals’ environment and human interactions. Organ VR educational content targets primarily human body anatomy; and micro VR microscopic structures at the level of cells, molecules and atoms. We examine how different VR features and health professional education areas match these three VR types. CONCLUSIONS We conclude by highlighting the gaps in the literature and providing suggestions for future research.

Do Augmented and Virtual Reality Technologies Increase Consumers’ Purchase Intentions? The Role of Cognitive Elaboration and Shopping Goals

2021 ◽  
pp. 0887302X2199428
Author(s):  
Hyejune Park ◽  
Seeun Kim
Keyword(s):  
Virtual Reality ◽  
Purchase Intentions ◽  
Mediating Effect ◽  
Cognitive Elaboration ◽  
Mediating Role ◽  
Virtual Store ◽  
Shopping Goals ◽  
The Way

The purpose of this study is to examine the effects of the “virtual try-on” technology (AR) and the “3D virtual store” (VR) incorporated in an apparel retail website on purchase intentions. This study highlights the mediating role of cognitive elaboration in the process through which these technologies influence purchase intentions, and examines the way consumers’ shopping goals (searching vs. browsing) interact with the website technology and influence their responses. The two experiments demonstrated that, for browsers, the website with VR was more effective in increasing purchase intentions than were the website with AR or a regular website with no technology, while for searchers, both the website with AR and the website with VR were more effective than was a regular website. In addition, cognitive elaboration mediated the interaction between a technology and a shopping goal on purchase intentions for browsers, while such a mediating effect was not found in searchers.

π-hole spodium bonding in tri-coordinated Hg(II) complexes

2021 ◽  
Author(s):  
Rosa Maria Gomila ◽  
Antonio Bauza ◽  
Tiddo Jonathan Mooibroek ◽  
Antonio Frontera
Keyword(s):  
Feature Article

The important role of π-hole spodium bonding in tri-coordinated planar Hg(II) complexes is highlighted in this feature article. Selected examples of Hg(II)X3 structures (X = any atom) illustrate that this...

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