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Mesoscale explorer: Visual exploration of large-scale molecular models

. 2024 Oct ; 33 (10) : e5177.

Language English Country United States Media print

Document type Journal Article

Grant support
22-30571M Czech Science Foundation
R01 GM120604 NIGMS NIH HHS - United States
5U54AI170855 NIH HHS - United States
U54 AI170855 NIAID NIH HHS - United States
GM120604 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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Aldridge G. Screen space shadows. 2023. https://s2023.siggraph.org/presentation/?id=exs104&sess=sess437

Alharbi R, Strnad O, Hadwiger M, Viola I. Nanouniverse: virtual instancing of structural detail and adaptive shell mapping. 2024. http://arxiv.org/abs/2404.05116

Alharbi R, Strnad O, Luidolt LR, Waldner M, Kouril D, Bohak C, et al. Nanotilus: generator of immersive guided‐tours in crowded 3D environments. IEEE Trans vis Comput Graph. 2023;29:1860–1875. PubMed

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

Autin L, Tufféry P. PMG: online generation of high‐quality molecular pictures and storyboarded animations. Nucleic Acids Res. 2007;35:W483–W488. PubMed PMC

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

Bittrich S, Midlik A, Varadi M, Velankar S, Burley SK, Young JY, et al. Describing and sharing molecular visualizations using the MolViewSpec toolkit. Curr Protoc. 2024;4:e1099. PubMed PMC

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

Delano WL. The PyMOL Molecular Graphics System. 2002. https://api.semanticscholar.org/CorpusID:203708320

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

Falk M, Krone M, Ertl T. Atomistic visualization of mesoscopic whole‐cell simulations using ray‐casted instancing. Comput Graph Forum. 2013;32:195–206.

Filion D, McNaughton R. Effects & techniques. ACM SIGGRAPH 2008 games. New York, USA: ACM; 2008. p. 133–164. 10.1145/1404435.1404441 DOI

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

Goodsell DS, Dutta S, Zardecki C, Voigt M, Berman HM, Burley SK. The RCSB PDB “molecule of the month”: inspiring a molecular view of biology. PLoS Biol. 2015;13:e1002140. PubMed PMC

Grottel S, Reina G, Ertl T. Optimized data transfer for time‐dependent, GPU‐based glyphs. 2009 IEEE Pacific visualization symposium. Beijing, China: IEEE; 2009. p. 65–72. http://ieeexplore.ieee.org/document/4906839/

Gruber J. Daring Fireball. Markdown. 2004. https://daringfireball.net/projects/markdown/

Gumhold S. Splatting illuminated ellipsoids with depth correction. International symposium on vision, modeling, and visualization; Berlin, Germany: Gmbh, 2003. https://api.semanticscholar.org/CorpusID:5889109

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

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

Jiménez J, Autin L, Ibáñez de Cáceres I, Goodsell DS. Integrative modeling and visualization of exosomes. J Biocommun. 2019;43:e10. PubMed PMC

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

Johnson GT, Autin L, Goodsell DS, Sanner MF, Olson AJ. ePMV embeds molecular modeling into professional animation software environments. Structure. 2011;19:293–303. PubMed PMC

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

Kadir SR, Lilja A, Gunn N, Strong C, Hughes RT, Bailey BJ, et al. Nanoscape, a data‐driven 3D real‐time interactive virtual cell environment. Elife. 2021;10:e64047. PubMed PMC

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

Karabelas P. Screen space shadows. 2020. https://panoskarabelas.com/posts/screen_space_shadows/

Klein T, Autin L, Kozlikova B, Goodsell DS, Olson A, Groller ME, et al. Instant construction and visualization of crowded biological environments. IEEE Trans vis Comput Graph. 2018;24:862–872. PubMed PMC

Kouril D, Isenberg T, Kozlikova B, Meyer M, Groller ME, Viola I. HyperLabels: browsing of dense and hierarchical molecular 3D models. IEEE Trans vis Comput Graph. 2021;27:3493–3504. PubMed

Kouril D, Strnad O, Mindek P, Halladjian S, Isenberg T, Groller ME, et al. Molecumentary: adaptable narrated documentaries using molecular visualization. IEEE Trans vis Comput Graph. 2023;29:1733–1747. PubMed

Kühlbrandt W. The resolution revolution. Science. 2014;343:1443–1444. PubMed

Le Muzic M, Autin L, Parulek J, Viola I. cellVIEW: a tool for illustrative and multi‐scale rendering of large biomolecular datasets. Eurographics Workshop. Vis Comput Biomed. 2015;2015:61–70. PubMed PMC

Levinthal C. Molecular model‐building by computer. Sci Am. 1966;214:42–52. PubMed

Lindow N, Baum D, Hege H‐C. Interactive rendering of materials and biological structures on atomic and nanoscopic scale. Comput. Graph. Forum. 2012;31:1325–1334.

Lyons B, Isaac E, Choi NH, Do TP, Domingus J, Iwasa J, et al. The Simularium viewer: an interactive online tool for sharing spatiotemporal biological models. Nat Methods. 2022;19:513–515. PubMed

Maiti R, Van Domselaar GH, Wishart DS. MovieMaker: a web server for rapid rendering of protein motions and interactions. Nucleic Acids Res. 2005;33:W358–W362. PubMed PMC

Maritan M, Autin L, Karr J, Covert MW, Olson AJ, Goodsell DS. Building structural models of a whole mycoplasma cell. J Mol Biol. 2022;434:167351. PubMed PMC

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

McGill G. Molecular movies… coming to a lecture near you. Cell. 2008;133:1127–1132. PubMed

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

Mörth E, Bruckner S, Smit NN. ScrollyVis: interactive visual authoring of guided dynamic narratives for scientific scrollytelling. IEEE Trans vis Comput Graph. 2023;29:5165–5177. PubMed

Nguyen N, Strnad O, Klein T, Luo D, Alharbi R, Wonka P, et al. Modeling in the time of COVID‐19: statistical and rule‐based mesoscale models. IEEE Trans vis Comput Graph. 2021;27:722–732. PubMed PMC

O'Donnell TJ, Olson AJ. GRAMPS: a graphics language interpreter for real‐time, interactive, three‐dimensional picture editing and animation. ACM Siggraph Comput Graph. 1981;15:133–142.

Ozvoldik K, Stockner T, Krieger E. YASARA model–interactive molecular modeling from two dimensions to virtual realities. J Chem Inf Model. 2023;63:6177–6182. PubMed PMC

Ozvoldik K, Stockner T, Rammner B, Krieger E. Assembly of biomolecular Gigastructures and visualization with the Vulkan graphics API. J Chem Inf Model. 2021;61:5293–5303. PubMed PMC

Pettersen EF, Goddard TD, Huang CC, Couch GS, Greenblatt DM, Meng EC, et al. UCSF chimera: a visualization system for exploratory research and analysis. J Comput Chem. 2004;25:1605–1612. PubMed

Pettersen EF, Goddard TD, Huang CC, Meng EC, Couch GS, Croll TI, et al. UCSF ChimeraX: structure visualization for researchers, educators, and developers. Protein Sci. 2021;30:70–82. PubMed PMC

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

Quilez I. Modeling with distance functions. 2008. https://iquilezles.org/articles/distfunctions/

Raush E, Totrov M, Marsden BD, Abagyan R. A new method for publishing three‐dimensional content. PLoS One. 2009;4:e7394. PubMed PMC

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

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

Rose AS, Bradley AR, Valasatava Y, Duarte JM, Prlic A, Rose PW. NGL viewer: web‐based molecular graphics for large complexes. Bioinformatics. 2018;34:3755–3758. PubMed PMC

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

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

Sehnal D, Bittrich S, Deshpande M, Svobodová R, Berka K, Bazgier V, et al. Mol* viewer: modern web app for 3D visualization and analysis of large biomolecular structures. Nucleic Acids Res. 2021;49:W431–W437. PubMed PMC

Sehnal D, Bittrich S, Velankar S, Koča J, Svobodová R, Burley SK, et al. BinaryCIF and CIFTools‐lightweight, efficient and extensible macromolecular data management. PLoS Comput Biol. 2020;16:e1008247. PubMed PMC

Sehnal D, Deshpande M, Vařeková RS, Mir S, Berka K, Midlik A, et al. LiteMol suite: interactive web‐based visualization of large‐scale macromolecular structure data. Nat Methods. 2017;14:1121–1122. PubMed

UniProt Consortium . UniProt: the universal protein knowledgebase in 2023. Nucleic Acids Res. 2023;51:D523–D531. PubMed PMC

Vallat B, Webb B, Fayazi M, Voinea S, Tangmunarunkit H, Ganesan SJ, et al. New system for archiving integrative structures. Acta Crystallogr Sect Struct Biol. 2021;77:1486–1496. PubMed PMC

Varadi M, Anyango S, Appasamy SD, Armstrong D, Bage M, Berrisford J, et al. 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. 2022;31:e4439. PubMed PMC

Wang J, Youkharibache P, Zhang D, Lanczycki CJ, Geer RC, Madej T, et al. iCn3D, a web‐based 3D viewer for sharing 1D/2D/3D representations of biomolecular structures. Bioinformatics. 2020;36:131–135. PubMed PMC

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

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