Visualizing biomolecular electrostatics in virtual reality with UnityMol‐APBS. (25th November 2019)

• Record Type: Journal Article
• Authors: Laureanti, Joseph; Brandi, Juan; Offor, Elvis; Engel, David; Rallo, Robert; Ginovska, Bojana; Martinez, Xavier; Baaden, Marc; Baker, Nathan A.
• Is Part Of: Protein science. Volume 29:Number 1(2020)
• Page Start: 237
• Page End: 246
• Publication Date: 2019-11-25
• Subjects: electrostatics -- molecular visualization -- solvation -- virtual reality; Proteins -- Periodicals; 572.6
• DOI: 10.1002/pro.3773
• Languages: English
• ISSNs: 0961-8368

Abstract

Abstract: Virtual reality is a powerful tool with the ability to immerse a user within a completely external environment. This immersion is particularly useful when visualizing and analyzing interactions between small organic molecules, molecular inorganic complexes, and biomolecular systems such as redox proteins and enzymes. A common tool used in the biomedical community to analyze such interactions is the Adaptive Poisson‐Boltzmann Solver (APBS) software, which was developed to solve the equations of continuum electrostatics for large biomolecular assemblages. Numerous applications exist for using APBS in the biomedical community including analysis of protein ligand interactions and APBS has enjoyed widespread adoption throughout the biomedical community. Currently, typical use of the full APBS toolset is completed via the command line followed by visualization using a variety of two‐dimensional external molecular visualization software. This process has inherent limitations: visualization of three‐dimensional objects using a two‐dimensional interface masks important information within the depth component. Herein, we have developed a single application, UnityMol‐APBS, that provides a dual experience where users can utilize the full range of the APBS toolset, without the use of a command line interface, by use of a simple graphical user interface (GUI) for either a standard desktop or immersive virtual reality experience.