Exploration of Reaction Pathways and Chemical Transformation Networks

For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These approaches differ in their application range, the level of completeness of the exploration, as well as the amount of heuristics and human intervention required. Here, we describe and compare the different approaches based on these criteria. Future directions leveraging the strengths of chemical heuristics, human interaction, and physical rigor are discussed.Comment: 48 pages, 4 figure

Molecular simulations and visualization: introduction and overview

Here we provide an introduction and overview of current progress in the field of molecular simulation and visualization, touching on the following topics: (1) virtual and augmented reality for immersive molecular simulations; (2) advanced visualization and visual analytic techniques; (3) new developments in high performance computing; and (4) applications and model building

Natural user interfaces for interdisciplinary design review using the Microsoft Kinect

As markets demand engineered products faster, waiting on the cyclical design processes of the past is not an option. Instead, industry is turning to concurrent design and interdisciplinary teams. When these teams collaborate, engineering CAD tools play a vital role in conceptualizing and validating designs. These tools require significant user investment to master, due to challenging interfaces and an overabundance of features. These challenges often prohibit team members from using these tools for exploring designs. This work presents a method allowing users to interact with a design using intuitive gestures and head tracking, all while keeping the model in a CAD format. Specifically, Siemens\u27 Teamcenter® Lifecycle Visualization Mockup (Mockup) was used to display design geometry while modifications were made through a set of gestures captured by a Microsoft KinectTM in real time. This proof of concept program allowed a user to rotate the scene, activate Mockup\u27s immersive menu, move the immersive wand, and manipulate the view based on head position. This work also evaluates gesture usability and task completion time for this proof of concept system. A cognitive model evaluation method was used to evaluate the premise that gesture-based user interfaces are easier to use and learn with regards to time than a traditional mouse and keyboard interface. Using a cognitive model analysis tool allowed the rapid testing of interaction concepts without the significant overhead of user studies and full development cycles. The analysis demonstrated that using the KinectTM is a feasible interaction mode for CAD/CAE programs. In addition, the analysis pointed out limitations in the gesture interfaces ability to compete time wise with easily accessible customizable menu options

I-Light Symposium 2005 Proceedings

I-Light was made possible by a special appropriation by the State of Indiana. The research described at the I-Light Symposium has been supported by numerous grants from several sources. Any opinions, findings and conclusions, or recommendations expressed in the 2005 I-Light Symposium Proceedings are those of the researchers and authors and do not necessarily reflect the views of the granting agencies.Indiana University Office of the Vice President for Research and Information Technology, Purdue University Office of the Vice President for Information Technology and CI

Interactivity:the missing link between virtual reality technology and drug discovery pipelines

The potential of virtual reality (VR) to contribute to drug design and development has been recognised for many years. Hardware and software developments now mean that this potential is beginning to be realised, and VR methods are being actively used in this sphere. A recent advance is to use VR not only to visualise and interact with molecular structures, but also to interact with molecular dynamics simulations of 'on the fly' (interactive molecular dynamics in VR, IMD-VR), which is useful not only for flexible docking but also to examine binding processes and conformational changes. iMD-VR has been shown to be useful for creating complexes of ligands bound to target proteins, e.g., recently applied to peptide inhibitors of the SARS-CoV-2 main protease. In this review, we use the term 'interactive VR' to refer to software where interactivity is an inherent part of the user VR experience e.g., in making structural modifications or interacting with a physically rigorous molecular dynamics (MD) simulation, as opposed to simply using VR controllers to rotate and translate the molecule for enhanced visualisation. Here, we describe these methods and their application to problems relevant to drug discovery, highlighting the possibilities that they offer in this arena. We suggest that the ease of viewing and manipulating molecular structures and dynamics, and the ability to modify structures on the fly (e.g., adding or deleting atoms) makes modern interactive VR a valuable tool to add to the armoury of drug development methods.Comment: 19 pages, 3 figure

Sampling molecular conformations and dynamics in a multiuser virtual reality framework

Copyright © 2018 The Authors, some rights reserved. We describe a framework for interactive molecular dynamics in a multiuser virtual reality (VR) environment, combining rigorous cloud-mounted atomistic physics simulations with commodity VR hardware, which we have made accessible to readers (see isci.itch.io/nsb-imd). It allows users to visualize and sample, with atomic-level precision, the structures and dynamics of complex molecular structures “on the fly” and to interact with other users in the same virtual environment. A series of controlled studies, in which participants were tasked with a range of molecular manipulation goals (threading methane through a nanotube, changing helical screw sense, and tying a protein knot), quantitatively demonstrate that users within the interactive VR environment can complete sophisticated molecular modeling tasks more quickly than they can using conventional interfaces, especially for molecular pathways and structural transitions whose conformational choreographies are intrinsically three-dimensional. This framework should accelerate progress in nanoscale molecular engineering areas including conformational mapping, drug development, synthetic biology, and catalyst design. More broadly, our findings highlight the potential of VR in scientific domains where three-dimensional dynamics matter, spanning research and education