State of the Art of Molecular Visualization in Immersive Virtual Environments

Abstract

Visualization plays a crucial role in molecular and structural biology. It has been successfully applied to a variety of tasks, including structural analysis and interactive drug design. While some of the challenges in this area can be overcome with more advanced visualization and interaction techniques, others are challenging primarily due to the limitations of the hardware devices used to interact with the visualized content. Consequently, visualization researchers are increasingly trying to take advantage of new technologies to facilitate the work of domain scientists. Some typical problems associated with classic 2D interfaces, such as regular desktop computers, are a lack of natural spatial understanding and interaction, and a limited field of view. These problems could be solved by immersive virtual environments and corresponding hardware, such as virtual reality head‐mounted displays. Thus, researchers are investigating the potential of immersive virtual environments in the field of molecular visualization. There is already a body of work ranging from educational approaches to protein visualization to applications for collaborative drug design. This review focuses on molecular visualization in immersive virtual environments as a whole, aiming to cover this area comprehensively. We divide the existing papers into different groups based on their application areas, and types of tasks performed. Furthermore, we also include a list of available software tools. We conclude the report with a discussion of potential future research on molecular visualization in immersive environments.

A Concise Review of Biomolecule Visualization

“…Users typically wear specialized VR devices such as head-mounted displays, sensors, and headphones to experience the virtual environment. Kut'ák et al [11] provide a detailed overview of molecular immersive rendering using modern head-mounted platforms and list a range of available tools. Game sensors [76] and force feedback gloves [77] enable hand-controlled molecular virtual reality.…”

“…In recent years, the increasing complexity and scale of molecular data have facilitated the development of multi-scale visualization techniques [10]. The introduction of headmounted displays has revolutionized interactive visualization modes and driven the growth of immersive visualization [11]. Creative aesthetics and design methods have provided more effective and visually appealing representations of molecular visualization [12].…”

YASARA Model–Interactive Molecular Modeling from Two Dimensions to Virtual Realities

“…The technological jump from 3D glasses to VR headsets sparked the development of numerous scientific projects . Foundational work in the usage of modern VR headsets and controllers for molecular visualization was laid out with the Molecular Rift software package.…”

“…20 In this spectrum of VR applications, YASARA Model assumes the role of a general purpose molecular modeling software package with a large number of modeling features that combines the productivity of a desktop application with the immersiveness of VR. The current VR equipment, driven by the video gaming industry, suffers from a number of drawbacks when applied in scientific practice: Reduced precision as well as operator fatigue as a result of standing and holding controllers in midair (known as the gorilla arm syndrome 2 ). Here we describe how YASARA Model overcomes these drawbacks to combine the best of both, real and virtual, worlds.…”

AR, VR, and the Metaverse in Teaching: An Advocacy for Precise Differentiation

“…A large number of XR applications in chemistry are currently available, and IUPAC announced VR-enabled interactive modeling as one of the top ten emerging technologies in Chemistry 2022 . In chemistry education, the implemented topics most often address advanced visualizations, − or virtual laboratories, but also cover more specialized subjects, e.g., in environmental, nuclear, medicinal, or macromolecular chemistry . At the same time, non-XR applications in chemical education can be as efficient as XR implementations, while being inherently more accessible due to fewer hardware requirements.…”