A general illumination model for molecular visualization
Several visual representations have been developed over the years to visualize molecular structures, and to enable a better understanding of their underlying chemical processes. Today, the most frequently used atom-based representations are the Space-filling, the Solvent Excluded Surface, the Balls-...
| Authors: | ; ; ; |
|---|---|
| Format: | Article |
| Publication date: | 2018 |
| Country: | España |
| Institution: | Universitat Politècnica de Catalunya (UPC) |
| Repository: | UPCommons. Portal del coneixement obert de la UPC |
| Language: | English |
| OAI Identifier: | oai:upcommons.upc.edu:2117/121536 |
| Online Access: | https://hdl.handle.net/2117/121536 https://dx.doi.org/10.1111/cgf.13426 |
| Access Level: | Open access |
| Keyword: | Molecular structure -- Data processing Information visualization -- Data processing Visualization Computer graphics Regression analysis Estructura molecular -- Informàtica Visualització de la informació -- Informàtica Àrees temàtiques de la UPC::Informàtica::Aplicacions de la informàtica Àrees temàtiques de la UPC::Informàtica::Infografia |
| _version_ | 1878739009163755520 |
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| author | Hermosilla Casajús, Pedro |
| author2 | Vázquez Alcocer, Pere Pau|||0000-0003-4638-4065 Vinacua Pla, Álvaro|||0000-0001-8984-4311 Ropinski, Timo |
| author2_role | author author author |
| author_browse | Hermosilla Casajús, Pedro Ropinski, Timo Vinacua Pla, Álvaro|||0000-0001-8984-4311 Vázquez Alcocer, Pere Pau|||0000-0003-4638-4065 |
| author_facet | Hermosilla Casajús, Pedro Vázquez Alcocer, Pere Pau|||0000-0003-4638-4065 Vinacua Pla, Álvaro|||0000-0001-8984-4311 Ropinski, Timo |
| author_role | author |
| collection | UPCommons. Portal del coneixement obert de la UPC |
| description | Several visual representations have been developed over the years to visualize molecular structures, and to enable a better understanding of their underlying chemical processes. Today, the most frequently used atom-based representations are the Space-filling, the Solvent Excluded Surface, the Balls-and-Sticks, and the Licorice models. While each of these representations has its individual benefits, when applied to large-scale models spatial arrangements can be difficult to interpret when employing current visualization techniques. In the past it has been shown that global illumination techniques improve the perception of molecular visualizations; unfortunately existing approaches are tailored towards a single visual representation. We propose a general illumination model for molecular visualization that is valid for different representations. With our illumination model, it becomes possible, for the first time, to achieve consistent illumination among all atom-based molecular representations. The proposed model can be further evaluated in real-time, as it employs an analytical solution to simulate diffuse light interactions between objects. To be able to derive such a solution for the rather complicated and diverse visual representations, we propose the use of regression analysis together with adapted parameter sampling strategies as well as shape parametrization guided sampling, which are applied to the geometric building blocks of the targeted visual representations. We will discuss the proposed sampling strategies, the derived illumination model, and demonstrate its capabilities when visualizing several dynamic molecules. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | ES_b95db4dcbfdffbe09f7e6ebf15a2e02f |
| institution | Universitat Politècnica de Catalunya (UPC) |
| instname_str | Universitat Politècnica de Catalunya (UPC) |
| language | eng |
| network_acronym_str | ES |
| network_name_str | España |
| oai_identifier_str | oai:upcommons.upc.edu:2117/121536 |
| publishDate | 2018 |
| publishDateSort | 2018 |
| reponame_str | UPCommons. Portal del coneixement obert de la UPC |
| spelling | A general illumination model for molecular visualization Hermosilla Casajús, Pedro Vázquez Alcocer, Pere Pau|||0000-0003-4638-4065 Vinacua Pla, Álvaro|||0000-0001-8984-4311 Ropinski, Timo Molecular structure -- Data processing Information visualization -- Data processing Visualization Computer graphics Regression analysis Estructura molecular -- Informàtica Visualització de la informació -- Informàtica Àrees temàtiques de la UPC::Informàtica::Aplicacions de la informàtica Àrees temàtiques de la UPC::Informàtica::Infografia Several visual representations have been developed over the years to visualize molecular structures, and to enable a better understanding of their underlying chemical processes. Today, the most frequently used atom-based representations are the Space-filling, the Solvent Excluded Surface, the Balls-and-Sticks, and the Licorice models. While each of these representations has its individual benefits, when applied to large-scale models spatial arrangements can be difficult to interpret when employing current visualization techniques. In the past it has been shown that global illumination techniques improve the perception of molecular visualizations; unfortunately existing approaches are tailored towards a single visual representation. We propose a general illumination model for molecular visualization that is valid for different representations. With our illumination model, it becomes possible, for the first time, to achieve consistent illumination among all atom-based molecular representations. The proposed model can be further evaluated in real-time, as it employs an analytical solution to simulate diffuse light interactions between objects. To be able to derive such a solution for the rather complicated and diverse visual representations, we propose the use of regression analysis together with adapted parameter sampling strategies as well as shape parametrization guided sampling, which are applied to the geometric building blocks of the targeted visual representations. We will discuss the proposed sampling strategies, the derived illumination model, and demonstrate its capabilities when visualizing several dynamic molecules. Peer Reviewed https://hdl.handle.net/2117/121536 https://dx.doi.org/10.1111/cgf.13426 |
| spellingShingle | A general illumination model for molecular visualization Hermosilla Casajús, Pedro Molecular structure -- Data processing Information visualization -- Data processing Visualization Computer graphics Regression analysis Estructura molecular -- Informàtica Visualització de la informació -- Informàtica Àrees temàtiques de la UPC::Informàtica::Aplicacions de la informàtica Àrees temàtiques de la UPC::Informàtica::Infografia |
| title | A general illumination model for molecular visualization |
| title_full | A general illumination model for molecular visualization |
| title_fullStr | A general illumination model for molecular visualization |
| title_full_unstemmed | A general illumination model for molecular visualization |
| title_short | A general illumination model for molecular visualization |
| title_sort | A general illumination model for molecular visualization |
| topic | Molecular structure -- Data processing Information visualization -- Data processing Visualization Computer graphics Regression analysis Estructura molecular -- Informàtica Visualització de la informació -- Informàtica Àrees temàtiques de la UPC::Informàtica::Aplicacions de la informàtica Àrees temàtiques de la UPC::Informàtica::Infografia |
| topic_facet | Molecular structure -- Data processing Information visualization -- Data processing Visualization Computer graphics Regression analysis Estructura molecular -- Informàtica Visualització de la informació -- Informàtica Àrees temàtiques de la UPC::Informàtica::Aplicacions de la informàtica Àrees temàtiques de la UPC::Informàtica::Infografia |
| url | https://hdl.handle.net/2117/121536 https://dx.doi.org/10.1111/cgf.13426 |