ANU Supercomputer Facility 1999-2001 Annual Report

Appendix A: Individual Research Reports

This section presents individual reports on projects led by ANU Principal Investigators (PIs) during 1999-2001. These projects were supported by the Supercomputer Time Allocation Committee (STAC) on the VPP300 and SGI Power Challenge, and by the STAC and Merit Allocation Scheme on the Compaq AlphaServer SC.

In some cases several projects led by the same PI are combined into a single report. Reports were not received for a small number of projects.

Toby Allen: Permeation of Ions Through Membrane Channels - Molecular Dynamics Studies

Niels Becker: Estimating Trends in HIV Incidence for Australian Women

Richard Brent: Applications of Integer Factorization

Gareth Chelvanayagam: Mechanism of the GSTT2 Enzyme

Shin-Ho Chung: Permeation of Ions Through Membrane Channels - Molecular Dynamics Studies

Michael Collins: Molecular potential energy surfaces

Peter Cummins: QM/MM Calculations on Solvated Molecules and Enzyme Reaction Mechanisms

Geoff Davies: Mantle Plumes

Robert Dewar: Plasma Turbulence in 3-Dimensional Magnetically Confined Plasmas

Denis Evans: Calculation of the Stability of Phase Space Trajectories Using Molecular Dynamics Simulations

Gad Fischer: Spectra and Molecular Structures

Roger Fux: N-body Simulation of the Milky Way

Roger Fux: Simulations of Spiral Galaxies

Henry Gardner: 3D MHD Equilibrium and Stability

Alexei Gorbatov: Tomographic Imaging of the Western Pacific

Jill Gready: Definition of the Chemical Mechanism of the Photosynthetic Enzyme Rubisco

Jill Gready: Hybrid QM/MM Studies of the Reaction Mechanism of Dihydrofolate Reductase

Jill Gready: Simulation of the Structure of Sugar Chains of Glycoproteins

Jill Gready: Evaluation of the Potential of MOZYME for the Study of Enzyme Reaction Mechanisms

Miklos Gulacsi: The Density Matrix Renormalization Group

Peter Hall: Fault Line and Boundary Estimation from Spatial Data

Alexander Isaev: A Rigorous and Efficient Method for Inferring Phylogenetic Relationships

Brian Kennett: Highly Nonlinear Solitary Waves in Compressible Fluids

Brian Kennett: Surface Wave Tomography

Brian Kennett: Simulation of Seismic Wave Propagation Using a Wavelet-Based Method

Anatoli Kheifets: Non-perturbative Theory of Atomic Ionization with Two-electron Continuum

Mark Knackstedt: Large-Scale Modeling of Multi-Phase Flows in Heterogeneous Porous Media

Serdar Kuyucak: Investigation of Continuum Approaches to Modelling of Membrane Channels

Kieran Lim: Computational Studies of Chemical Reaction Dynamics

David McClelland: LIGO Gravitational Wave Data Analysis

Catherine Meriaux: Plume zonation and modelling with "Fluent"

David Ollis: Protein Refinement and Engineering

Janka Petravic: Transport Properties of Systems with Long Range Interactions

Leo Radom: Structural and Mechanistic Chemistry

Alistair Rendell: Development of Computational Chemistry Methods for Parallel Processors

Craig Savage: Atom Lasers and Bose-Einstein Condensates

Curtis Saxton: Filamentary Structure in the Lobes of Radio Galaxies

Harold Schranz: Efficient Calculation of Statistical and Dynamical Reaction Rates for Large Dimensional Molecular Systems

Alexander Smola: Kernel Methods for Bioinformatics

Robert Stranger: Magnetic Interactions in Transition Metals

Ralph Sutherland: Astrophysical Radiative Shock Simulations

Andrew Torda: NMR Spectral Assignment Using Structural Information

Richard Welberry: Computation of X-ray Diffraction Patterns for 3D Model Systems

David Williams: Collapse and Folding of Block Copolymers