Computational Visualization Center

Angstrom: Multiresolution Algorithms for Molecular Modeling

Overview

"Focuses on multiresolution geometric data structures and computational mathematics algorithms that are essential for a wide range of molecular structure"

Angstrom advances multiresolution data structures and algorithms for molecular modeling. The project develops innovative computational techniques for understanding molecular structure, energetics, interactions, and simulations at multiple scales.

Key Subprojects

3D Cryo-Electron Microscopy

Advanced image processing and reconstruction algorithms for determining molecular structures from cryo-EM data.

Modeling of Synaptic Transmission in a Neuro-Muscular Junction

Detailed computational models of neurotransmitter release and synaptic function.

Protein-Protein Interaction

Computational methods for predicting and analyzing protein binding sites and interaction networks.

Protein/RNA Informatics

Bioinformatics tools for structural and functional analysis of proteins and RNA molecules.

Volumetric Feature Extraction and Visualization of Tomographic Molecular Imaging

Advanced visualization techniques for 3D molecular imaging data.

BioChemSIM

Integrated simulation environment for biochemical processes.

Molecular Signatures

Computational methods for identifying unique molecular patterns and characteristics.

RNA Translation

Modeling and simulation of RNA translation machinery and processes.

Technical Innovations

The Angstrom project has developed several key innovations:

  • Multiresolution geometric modeling - Adaptive representations that capture molecular detail at appropriate scales
  • Fast molecular surface computation - Efficient algorithms for computing solvent-accessible surfaces
  • Structure-preserving compression - Methods for compressing large molecular datasets while preserving key features
  • Interactive visualization - Real-time rendering of complex molecular systems

Applications

Our research enables advances in:

  • Drug discovery and design
  • Protein engineering
  • Understanding disease mechanisms
  • Molecular dynamics simulations
  • Structural biology

Software Tools

The Angstrom project has produced several software packages available to the research community:

  • Molecular surface generation tools
  • Structure analysis algorithms
  • Visualization frameworks
  • Simulation engines

Resources

Contact

Computational Visualization Center
Oden Institute for Computational Engineering & Sciences
The University of Texas at Austin