Physics-Based Visual Characterization of Molecular Interaction Forces
Molecular design procedures, such as drug design and protein engineering’ are complex processes, largely benefiting from computational resources but also from human analysis. In drug design, for example, a costly iterative loop involves simulations requiring long computation times, followed by a dat...
| Autores: | , , , , , |
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| Formato: | artículo |
| Fecha de publicación: | 2017 |
| País: | España |
| Recursos: | Universitat Politècnica de Catalunya (UPC) |
| Repositorio: | UPCommons. Portal del coneixement obert de la UPC |
| Idioma: | inglés |
| OAI Identifier: | oai:upcommons.upc.edu:2117/100316 |
| Acesso em linha: | https://hdl.handle.net/2117/100316 https://dx.doi.org/10.1109/TVCG.2016.2598825 |
| Access Level: | acceso abierto |
| Palavra-chave: | Molecular biology Proteins--Analysis Binding analysis Molecular visualization Proteïnes--Anàlisi Biologia molecular Àrees temàtiques de la UPC::Enginyeria biomèdica |
| Resumo: | Molecular design procedures, such as drug design and protein engineering’ are complex processes, largely benefiting from computational resources but also from human analysis. In drug design, for example, a costly iterative loop involves simulations requiring long computation times, followed by a data analysis phase, which is conducted by domain scientists using numerical analysis and visualization tools. Once some clues favoring or hindering binding have been understood, the ligand is modified by taking into account these clues, and another iteration is performed. In typical cases, computer simulation times range from hours to weeks, depending on the complexity of the molecules and the methods used. Recent advances have led to a reduction in computation time by exploiting modern supercomputers [7] in combination with modern simulation algorithms [33]. These advances in parallel computation thus allow for the computation of many simulation paths at the same time. This increase in available data also implies that the requirements for analysis tools become more demanding. |
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