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Physics-Based Visual Characterization of Molecular Interaction Forces

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10.1109/TVCG.2016.2598825
 
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hdl:2117/100316

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Hermosilla, Pedro
Estrada, Jorge
Guallar, VictorMés informació
Ropinski, Timo
Vinacua, Álvar
Vázquez, Pere-Pau
Document typeArticle
Defense date2017-01
PublisherIEEE
Rights accessOpen Access
All rights reserved. This work is protected by the corresponding intellectual and industrial property rights. Without prejudice to any existing legal exemptions, reproduction, distribution, public communication or transformation of this work are prohibited without permission of the copyright holder
ProjectGENERACION, SIMULACION Y VISUALIZACION DE MODELOS 3D A PARTIR DE GRANDES CONJUNTOS DE DATOS. APLICACIONES EN LA MEJORA DE LA CALIDAD DE VIDA DE LAS PERSONAS Y SU ENTORNO (MINECO-TIN2014-52211-C2-1-R)
Abstract
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.
CitationHermosilla, Pedro [et al.]. Physics-Based Visual Characterization of Molecular Interaction Forces. "IEEE Transactions on Visualization and Computer Graphics", Gener 2017, vol. 23, núm. 1, p. 731-740. 
URIhttp://hdl.handle.net/2117/100316
DOI10.1109/TVCG.2016.2598825
ISSN1077-2626
Publisher versionhttp://ieeexplore.ieee.org/document/7539331/
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