Mesoscale explorer: Visual exploration of large-scale molecular models
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
PubMed
39291955
PubMed Central
PMC11409463
DOI
10.1002/pro.5177
Knihovny.cz E-resources
- Keywords
- 3D animation, interactive tours, mesoscale models, molecular graphism, web‐based 3D visualization,
- MeSH
- Cryoelectron Microscopy * methods MeSH
- Models, Molecular * MeSH
- Software * MeSH
- Viruses chemistry ultrastructure MeSH
- Publication type
- Journal Article MeSH
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.
Independent San Diego California USA
National Centre for Biomolecular Research Faculty of Science Masaryk University Brno Czech Republic
See more in PubMed
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