ANU Supercomputer Facility - Annual Report 1998

Appendix A:

Internal; VP300 and PC

Individual Research Reports

This section presents individual reports on internal projects supported by the Time Allocation Committee on the VPP300 and SGI Power Challenge. The reports were prepared by the individual principal investigato rs in a standard format. In some cases several projects are combined into a single report. At the time of going to press reports had not been received for a small number of projects.


Toby W. Allen

Molecular Dynamics Studies of Membrane Ion Channels

Tim Axelrod


Jean Braun

Three-dimensional Modelling of Crustal Deformation Coupled to Surface Processes

Richard Brent

Integer Factorization Algorithms

Marco Casarotto

Nuclear Magnetic Resonance Studies of Biological Systems

Gareth Chelvanayagam

Flexibility of the GSTT2-2 Enzyme

Shin-Ho Chung

Permeation of Ions Through Membrane Channels

Shin-Ho Chung

Analysis of Single Channel Currents Using Signal Processing Techniques Based on Hidden Markov

Michael Collins

Molecular Potential Energy Surfaces

Peter L. Cummins

QM/MM Calculations on Solvated Molecules

Eric Debayle

Surface Wave Tomography

Robert L Dewar

Plasma Turbulence in 3-dimensional Magnetically Confined Plasma

Darran Edmundson

Dynamics of Partially Coherent Solitons

Jonathan Ennis-King

Electrokinetic Transport Properties of Ionic Systems

Denis Evans

Heat Transfer and Entropy Production as Applied to Planar Poiseuille Flow

Denis Evans

Calculation of the Stability of Phase Space Trajectories using Molecular Dynamics Simulations

Gad Fischer

Energies and Potential Surfaces of the Excited Electronic States of Azines

Gad Fischer

Structures and Vibrational Frequencies of Molecular Clusters

Henry Gardner

3D MHD Equilibrium and Stability

Jill Gready

Definition of the Chemical Mechanism of the Photosynthetic Enzyme Rubisco

Jill Gready

Hybrid Quantum Mechanical and Molecular Mechanical Studies of the Reaction Mechanism of Lactate and Malate Dehydrogenases

Jill Gready

Hybrid Quantum Mechanical and Molecular Mechanical Studies of the Reaction Mechanism of Dihydrofolate Reductase

Jill Gready

Simulation of the Structure of Sugar Chains of Glycoproteins

Jill Gready

Application of Linear Scaling Semiempirical Quantum Chemical Methods to the Study of Enzyme Reaction Mechanisms

Miklos Gulacsi

The Density Matrix Renormalization Group

B P Harrold

Aerial Thermal Infra-Red Survey of the Tasman Limestone Near Yass

Brian Kennett

Highly Nonlinear Solitary Waves in Compressible Fluids

Serdar Kuyucak

Investigation of Continuum Approaches to Modelling of Membrane Channels

Alison Leitch

Mantle Plumes

John P. D. Martin

Strongly Driven 2,3,6 Level Quantum Systems

David Ollis

Protein Refinement and Engineering

Ronald J. Pace

ab initio Modeling of the Manganese centre of Photosystem II

Mary E. Putman

The Parkes Multibeam High-Velocity Cloud Survey

Leo Radom

Computational Quantum Chemistry

Craig Savage

Atom Optics

Craig Savage

Relativistic Optics

Brian P. Schmidt

The Mount Stromlo Abell Cluster Supernova Search

Harold W. Schranz

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

Edith M. Sevick

Microrheology of Single Polymer Chains Compressed Under Finite Obstacles

Andrew Torda

Force Fields for Protein Fold Recognition

Andrew Torda

Blending Protein Secondary Structure Information and Knowledge-Based Force Fields

Andrew Torda

Information Efficient NMR Assignment for Large Proteins

T. Richard Welberry

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

Dayal Wickramasinghe

Accretion Disks Around Black Holes in Compact Binaries

James S. Williams

Molecular Dynamics Simulation of Defects in Ion Implanted and Annealed Silicon

D Worrall

Batch Rendering of Computer Animated Sequences

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