title: Visualizing potential energy curves and conformations on ultra high-resolution display walls.
abstract: In this contribution, we examine how visualization on an ultra high-resolution display wall can augment force-field research in the field of molecular modeling. Accurate force fields are essential for producing reliable simulations, and subsequently important for several fields of applications (e.g. rational drug design and biomolecular modeling). We discuss how using HORNET, a recently constructed specific ultra high-resolution tiled display wall, enhances the visual analytics that are necessary for conformational-based interpretation of the raw data from molecular calculations. Simultaneously viewing multiple potential energy graphs and conformation overlays leads to an enhanced way of evaluating force fields and in their optimization. Consequently, we have integrated visual analytics into our existing Wolf2Pack workflow. We applied this workflow component to analyze how major AMBER force fields (Parm14SB, Gaff, Lipid14, Glycam06j) perform at reproducing the quantum mechanics relative energies and geometries of saturated hydrocarbons. Included in this comparison are the 1996 OPLS force field and our newly developed ExTrM force field. While we focus on atomistic force fields the ideas presented herein are generalizable to other research areas, particularly those that involve numerous representations of large data amounts and whose simultaneous visualization enhances the analysis.
authors.affiliation: Bonn-Rhein-Sieg University of Applied Sciences, Grantham-Allee 20, 54757 Sankt Augustin, Germany. Electronic address: karl.kirschner@h-brs.de.
authors.forename: Karl N
authors.initials: KN
authors.lastname: Kirschner
authors.affiliation: Bonn-Rhein-Sieg University of Applied Sciences, Grantham-Allee 20, 54757 Sankt Augustin, Germany; Fraunhofer Institute for Algorithms and Scientific Computing (SCAI), Birlinghoven, 54757 Sankt Augustin, Germany.
authors.forename: Dirk
authors.initials: D
authors.lastname: Reith
authors.affiliation: Bonn-Rhein-Sieg University of Applied Sciences, Grantham-Allee 20, 54757 Sankt Augustin, Germany.
authors.forename: Oliver
authors.initials: O
authors.lastname: Jato
authors.affiliation: Bonn-Rhein-Sieg University of Applied Sciences, Grantham-Allee 20, 54757 Sankt Augustin, Germany.
authors.forename: André
authors.initials: A
authors.lastname: Hinkenjann
mesh_terms: D003196:Computer Graphics; D006838:Hydrocarbons / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D013816:Thermodynamics
chemical_list: D006838:Hydrocarbons
keywords: AMBER; Force field; High-resolution displays; Hydrocarbon; Visualization