Treffer: Elements and roadmap for interactive molecular graphics and modeling "in the Holodeck".

Title:
Elements and roadmap for interactive molecular graphics and modeling "in the Holodeck".
Authors:
Mulholland AJ; Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UK., Abriata LA; Institute of Bioengineering, School of Life Sciences, École Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland.
Source:
Protein science : a publication of the Protein Society [Protein Sci] 2026 Feb; Vol. 35 (2), pp. e70457.
Publication Type:
Journal Article
Language:
English
Journal Info:
Publisher: Cold Spring Harbor Laboratory Press Country of Publication: United States NLM ID: 9211750 Publication Model: Print Cited Medium: Internet ISSN: 1469-896X (Electronic) Linking ISSN: 09618368 NLM ISO Abbreviation: Protein Sci Subsets: MEDLINE
Imprint Name(s):
Publication: 2001- : Woodbury, NY : Cold Spring Harbor Laboratory Press
Original Publication: New York, N.Y. : Cambridge University Press, c1992-
MeSH Terms:
Computer Graphics* , Models, Molecular* , Software*, Humans ; User-Computer Interface
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Contributed Indexing:
Keywords: AI agents; WebXR; artificial intelligence; augmented reality (AR); collaboration; extended reality (XR); human‐computer interaction; interactive molecular dynamics; large language models; mixed reality; molecular graphics; molecular manipulation; molecular modeling; multi‐modal interaction; protein science; structural biology; virtual reality (VR)
Entry Date(s):
Date Created: 20260120 Date Completed: 20260120 Latest Revision: 20260123
Update Code:
20260123
PubMed Central ID:
PMC12817468
DOI:
10.1002/pro.70457
PMID:
41556555
Database:
MEDLINE

Weitere Informationen

Molecular graphics have been instrumental in advancing chemistry, drug discovery, materials science and structural biology, enabling visualization of molecular systems from static images to dynamic web displays and immersive platforms. While effective visualization is largely a solved problem, in this perspective we argue that the next significant leap lies beyond passive viewing. Rather, the frontier is in enabling intuitive, immersive, direct 3D manipulation and interaction with molecular systems to address the inherent limitations of carrying out complex 3D tasks via 2D interfaces. The vision, which is starting to be realized, is of immersive molecular science environments in which researchers leverage multi-modal inputs that feel natural (with hands plus possibly haptic or pseudo-haptic feedback, voice user interfaces and AI-based assistance), collaborating seamlessly in concurrent sessions, naturally visualizing and connecting different types of data and models, and engaging with molecules assisted by real-time simulation engines. Many of the technologies required to develop such environments already exist, at least in basic forms. In this Perspective, we discuss current prototypes and software solutions that incorporate some of the elements needed, and that are available for use. We discuss applications and practical demonstrations, and outline the developments that are required to make the Molecular Holodeck a reality. We also discuss challenges that need to be addressed in order to achieve this vision. The coming shift toward hands-on, multiuser, immersive, natural and physics-informed manipulation will transform hypothesis generation, molecular design, fundamental understanding, collaborative working, discussions, and thus research and education in the chemical sciences, as others have envisioned for "molecular visualization in the holodeck."
(© 2026 The Author(s). Protein Science published by Wiley Periodicals LLC on behalf of The Protein Society.)