Mesoscale Explorer - Visual Exploration of Large-Scale Molecular Models

. 2024 Sep 03 ; () : . [epub] 20240903

Status PubMed-not-MEDLINE Jazyk angličtina Země Spojené státy americké Médium electronic

Typ dokumentu časopisecké články, preprinty

Perzistentní odkaz   https://www.medvik.cz/link/pmid39282403

Grantová podpora
R01 GM120604 NIGMS NIH HHS - United States
U54 AI170855 NIAID NIH HHS - United States

The advent of cryo-electron microscopy (cryo-EM) and cryo-electron tomography (cryo-ET), coupled with computational modeling, has enabled the creation of integrative 3D models of viruses, bacteria, and cellular organelles. These models, composed of thousands of macromolecules and billions of atoms, have historically posed significant challenges for manipulation and visualization without specialized molecular graphics tools and hardware. With the recent advancements in GPU rendering power and web browser capabilities, it is now feasible to render interactively large molecular scenes directly on the web. In this work, we introduce Mesoscale Explorer, a web application built using the Mol* framework, dedicated to the visualization of large-scale molecular models ranging from viruses to cell organelles. Mesoscale Explorer provides unprecedented access and insight into the molecular fabric of life, enhancing perception, streamlining exploration, and simplifying visualization of diverse data types, showcasing the intricate details of these models with unparalleled clarity.

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Levinthal C (1966) Molecular model-building by computer. Sci. Am. 214:42–52. PubMed

Marshall GR, Beitch J, Ellis RA, Fritsch JM (1972) Macromolecular modeling system: the insulin dimer. Diabetes 21:506–508. PubMed

McGill G (2008) Molecular Movies… Coming to a Lecture near You. Cell 133:1127–1132. PubMed

Riggi M, Torrez RM, Iwasa JH (2024) 3D animation as a tool for integrative modeling of dynamic molecular mechanisms. Struct. Lond. Engl. 1993 32:122–130. PubMed PMC

O’Donnell TJ, Olson AJ (1981) GRAMPS - A graphics language interpreter for real-time, interactive, three-dimensional picture editing and animation. ACM SIGGRAPH Comput. Graph. 15:133–142.

Richardson DC, Richardson JS (1992) The kinemage: a tool for scientific communication. Protein Sci. Publ. Protein Soc. 1:3–9. PubMed PMC

Sayle R (1995) RASMOL: biomolecular graphics for all. Trends Biochem. Sci. 20:374–376. PubMed

Humphrey W, Dalke A, Schulten K (1996) VMD: Visual molecular dynamics. J. Mol. Graph. 14:33–38. PubMed

Carson M (1997) Ribbons. Methods Enzymol. 277:493–505. PubMed

Sanner MF (1999) Python: a programming language for software integration and development. J. Mol. Graph. Model. 17:57–61. PubMed

Delano WL The PyMOL Molecular Graphics System (2002). In:; 2002. Available from: https://api.semanticscholar.org/CorpusID:203708320

Moll A, Hildebrandt A, Lenhof H-P, Kohlbacher O (2005) BALLView: an object-oriented molecular visualization and modeling framework. J. Comput. Aided Mol. Des. 19:791–800. PubMed

Pettersen EF, Goddard TD, Huang CC, Couch GS, Greenblatt DM, Meng EC, Ferrin TE (2004) UCSF Chimera—A visualization system for exploratory research and analysis. J. Comput. Chem. 25:1605–1612. PubMed

Pettersen EF, Goddard TD, Huang CC, Meng EC, Couch GS, Croll TI, Morris JH, Ferrin TE (2021) UCSF ChimeraX : Structure visualization for researchers, educators, and developers. Protein Sci. 30:70–82. PubMed PMC

Ozvoldik K, Stockner T, Krieger E (2023) YASARA Model–Interactive Molecular Modeling from Two Dimensions to Virtual Realities. J. Chem. Inf. Model. 63:6177–6182. PubMed PMC

Anon Jmol: an open-source Java viewer for chemical structures in 3D. Available from: http://www.jmol.org/

Rose AS, Bradley AR, Valasatava Y, Duarte JM, Prlic A, Rose PW (2018) NGL viewer: web-based molecular graphics for large complexes. Bioinforma. Oxf. Engl. 34:3755–3758. PubMed PMC

Sehnal D, Deshpande M, Vařeková RS, Mir S, Berka K, Midlik A, Pravda L, Velankar S, Koča J (2017) LiteMol suite: interactive web-based visualization of large-scale macromolecular structure data. Nat. Methods 14:1121–1122. PubMed

Wang J, Youkharibache P, Zhang D, Lanczycki CJ, Geer RC, Madej T, Phan L, Ward M, Lu S, Marchler GH, et al. (2020) iCn3D, a web-based 3D viewer for sharing 1D/2D/3D representations of biomolecular structures. Bioinforma. Oxf. Engl. 36:131–135. PubMed PMC

Hodis E, Schreiber G, Rother K, Sussman JL (2007) eMovie: a storyboard-based tool for making molecular movies. Trends Biochem. Sci. 32:199–204. PubMed

Goddard T (2017) Creating animations with UCSF ChimeraX: spin, morph, density fit, and virtual reality movies. Available from: https://www.rbvi.ucsf.edu/chimera/data/wcpcw-mar2017/moviemaking.html

Johnson GT, Autin L, Goodsell DS, Sanner MF, Olson AJ (2011) ePMV Embeds Molecular Modeling into Professional Animation Software Environments. Structure 19:293–303. PubMed PMC

Porollo A, Meller J (2010) POLYVIEW-MM: web-based platform for animation and analysis of molecular simulations. Nucleic Acids Res. 38:W662–W666. PubMed PMC

Maiti R, Van Domselaar GH, Wishart DS (2005) MovieMaker: a web server for rapid rendering of protein motions and interactions. Nucleic Acids Res. 33:W358–362. PubMed PMC

Autin L, Tufféry P (2007) PMG: online generation of high-quality molecular pictures and storyboarded animations. Nucleic Acids Res. 35:W483–488. PubMed PMC

Raush E, Totrov M, Marsden BD, Abagyan R (2009) A New Method for Publishing Three-Dimensional Content Gay N, editor. PLoS ONE 4:e7394. PubMed PMC

Kühlbrandt W (2014) The Resolution Revolution. Science 343:1443–1444. PubMed

Johnson GT, Autin L, Al-Alusi M, Goodsell DS, Sanner MF, Olson AJ (2015) cellPACK: a virtual mesoscope to model and visualize structural systems biology. Nat. Methods 12:85–91. PubMed PMC

Klein T, Autin L, Kozlikova B, Goodsell DS, Olson A, Groller ME, Viola I (2018) Instant Construction and Visualization of Crowded Biological Environments. IEEE Trans. Vis. Comput. Graph. 24:862–872. PubMed PMC

Ozvoldik K, Stockner T, Rammner B, Krieger E (2021) Assembly of Biomolecular Gigastructures and Visualization with the Vulkan Graphics API. J. Chem. Inf. Model. 61:5293–5303. PubMed PMC

Nguyen N, Strnad O, Klein T, Luo D, Alharbi R, Wonka P, Maritan M, Mindek P, Autin L, Goodsell DS, et al. (2021) Modeling in the Time of COVID-19: Statistical and Rule-based Mesoscale Models. IEEE Trans. Vis. Comput. Graph. 27:722–732. PubMed PMC

Kouril D, Strnad O, Mindek P, Halladjian S, Isenberg T, Groller ME, Viola I (2023) Molecumentary: Adaptable Narrated Documentaries Using Molecular Visualization. IEEE Trans. Vis. Comput. Graph. 29:1733–1747. PubMed

Kadir SR, Lilja A, Gunn N, Strong C, Hughes RT, Bailey BJ, Rae J, Parton RG, McGhee J (2021) Nanoscape, a data-driven 3D real-time interactive virtual cell environment. eLife 10:e64047. PubMed PMC

Alharbi R, Strnad O, Luidolt LR, Waldner M, Kouril D, Bohak C, Klein T, Groller E, Viola I (2023) Nanotilus: Generator of Immersive Guided-Tours in Crowded 3D Environments. IEEE Trans. Vis. Comput. Graph. 29:1860–1875. PubMed

Lindow N, Baum D, Hege H - C. (2012) Interactive Rendering of Materials and Biological Structures on Atomic and Nanoscopic Scale. Comput. Graph. Forum 31:1325–1334.

Falk M, Krone M, Ertl T (2013) Atomistic Visualization of Mesoscopic Whole-Cell Simulations Using Ray-Casted Instancing. Comput. Graph. Forum 32:195–206.

Le Muzic M, Autin L, Parulek J, Viola I (2015) cellVIEW: a Tool for Illustrative and Multi-Scale Rendering of Large Biomolecular Datasets. Eurographics Workshop Vis. Comput. Biomed. 2015:61–70. PubMed PMC

Alharbi R, Strnad O, Hadwiger M, Viola I (2024) Nanouniverse: Virtual Instancing of Structural Detail and Adaptive Shell Mapping. Available from: http://arxiv.org/abs/2404.05116

Sehnal D, Bittrich S, Deshpande M, Svobodová R, Berka K, Bazgier V, Velankar S, Burley SK, Koča J, Rose AS (2021) Mol* Viewer: modern web app for 3D visualization and analysis of large biomolecular structures. Nucleic Acids Res. 49:W431–W437. PubMed PMC

Varadi M, Anyango S, Appasamy SD, Armstrong D, Bage M, Berrisford J, Choudhary P, Bertoni D, Deshpande M, Leines GD, et al. (2022) PDBe and PDBe-KB: Providing high-quality, up-to-date and integrated resources of macromolecular structures to support basic and applied research and education. Protein Sci. Publ. Protein Soc. 31:e4439. PubMed PMC

Berman HM (2000) The Protein Data Bank. Nucleic Acids Res. 28:235–242. PubMed PMC

Sehnal D, Bittrich S, Velankar S, Koča J, Svobodová R, Burley SK, Rose AS (2020) BinaryCIF and CIFTools-Lightweight, efficient and extensible macromolecular data management. PLoS Comput. Biol. 16:e1008247. PubMed PMC

Gumhold S Splatting Illuminated Ellipsoids with Depth Correction. In: International Symposium on Vision, Modeling, and Visualization. ; 2003. Available from: https://api.semanticscholar.org/CorpusID:5889109

Grottel S, Reina G, Ertl T Optimized data transfer for time-dependent, GPU-based glyphs. In: 2009 IEEE Pacific Visualization Symposium. Beijing, China: IEEE; 2009. pp. 65–72. Available from: http://ieeexplore.ieee.org/document/4906839/

Karabelas P (2020) Screen space shadows. Available from: https://panoskarabelas.com/posts/screen_space_shadows/

Aldridge G (2023) Screen Space Shadows. Available from: https://s2023.siggraph.org/presentation/?id=exs104&sess=sess437

Filion D, McNaughton R Effects & techniques. In: ACM SIGGRAPH 2008 Games. Los Angeles California: ACM; 2008. pp. 133–164. Available from: 10.1145/1404435.1404441 DOI

Quilez I (2008) Modeling with distance functions. Model. Distance Funct. [Internet]. Available from: https://iquilezles.org/articles/distfunctions/

Gruber J (2004) Daring Fireball. Markdown; [Internet]. Available from: https://daringfireball.net/projects/markdown/

Johnson GT, Goodsell DS, Autin L, Forli S, Sanner MF, Olson AJ (2014) 3D molecular models of whole HIV-1 virions generated with cellPACK. Faraday Discuss 169:23–44. PubMed PMC

Maritan M, Autin L, Karr J, Covert MW, Olson AJ, Goodsell DS (2022) Building Structural Models of a Whole Mycoplasma Cell. J. Mol. Biol. 434:167351. PubMed PMC

Jiménez J, Autin L, Ibáñez de Cáceres I, Goodsell DS (2019) Integrative Modeling and Visualization of Exosomes. J. Biocommun. 43:e10. PubMed PMC

Consortium UniProt (2023) UniProt: the Universal Protein Knowledgebase in 2023. Nucleic Acids Res. 51:D523–D531. PubMed PMC

Kanehisa M, Furumichi M, Sato Y, Kawashima M, Ishiguro-Watanabe M (2023) KEGG for taxonomy-based analysis of pathways and genomes. Nucleic Acids Res. 51:D587–D592. PubMed PMC

Zardecki C, Dutta S, Goodsell DS, Lowe R, Voigt M, Burley SK (2022) PDB-101: Educational resources supporting molecular explorations through biology and medicine. Protein Sci. Publ. Protein Soc. 31:129–140. PubMed PMC

Goodsell DS, Dutta S, Zardecki C, Voigt M, Berman HM, Burley SK (2015) The RCSB PDB “Molecule of the Month”: Inspiring a Molecular View of Biology. PLOS Biol. 13:e1002140. PubMed PMC

Durrant JD, Amaro RE (2014) LipidWrapper: an algorithm for generating large-scale membrane models of arbitrary geometry. PLoS Comput. Biol. 10:e1003720. PubMed PMC

Kouril D, Isenberg T, Kozlikova B, Meyer M, Groller ME, Viola I (2021) HyperLabels: Browsing of Dense and Hierarchical Molecular 3D Models. IEEE Trans. Vis. Comput. Graph. 27:3493–3504. PubMed

Mörth E, Bruckner S, Smit NN (2023) ScrollyVis: Interactive Visual Authoring of Guided Dynamic Narratives for Scientific Scrollytelling. IEEE Trans. Vis. Comput. Graph. 29:5165–5177. PubMed

Lyons B, Isaac E, Choi NH, Do TP, Domingus J, Iwasa J, Leonard A, Riel-Mehan M, Rodgers E, Schaefbauer L, et al. (2022) The Simularium Viewer: an interactive online tool for sharing spatiotemporal biological models. Nat. Methods 19:513–515. PubMed

Bittrich S, Midlik A, Varadi M, Velankar S, Burley SK, Young JY, Sehnal D, Vallat B (2024) Describing and Sharing Molecular Visualizations Using the MolViewSpec Toolkit. Curr. Protoc. 4:e1099. PubMed PMC

Vallat B, Webb B, Fayazi M, Voinea S, Tangmunarunkit H, Ganesan SJ, Lawson CL, Westbrook JD, Kesselman C, Sali A, et al. (2021) New system for archiving integrative structures. Acta Crystallogr. Sect. Struct. Biol. 77:1486–1496. PubMed PMC

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