Argonne National Laboratory

Uncertainty Classification of Molecular Interfaces

TitleUncertainty Classification of Molecular Interfaces
Publication TypeConference Paper
Year of Publication2011
AuthorsKnoll, A, Liu, B, Lau, KC, Chan, MKY, Sumer, A, Greeley, J, Curtiss, L, Jellinek, J, Hereld, M, Papka, ME
Conference NameProc. Workshop on Uncertainty Quantification, IEEE VisWeek
Date Published10/2011
Conference LocationProvidence, RI
Other NumbersANL/MCS-P1955-0911

Molecular surfaces at atomic and subatomic scales are inherently ill-defined. In many computational chemistry problems, interfaces are better represented as volumetric regions than as discrete surfaces. The geometry of this interface is largely defined by electron density and electrostatic potential fields. While experimental measurements such as chemical bond and Van der Waals radii do not directly specify the interface, they are physically relevant in modeling molecular structure. Rather than use these radial values to directly determine surface geometry, we use them to define an uncertainty interval in an electron density distribution, which then guides classification of volume data. This results in a strategy for representing, analyzing and rendering molecular structure and interface.