Tuesday 27 November 2007

12.00 - 4.00 pm

Registration, Atrium, Bio21 Institute.

2.15 pm

Welcome
Dr Brian Smith, Chair, MM2007 Organising Committee,
The Walter and Eliza Hall Institute of Medical Research.

Session 1

Nano-technology

Chair

Renate Griffith.

2.30 - 3.15 pm

Peter Cummings, Vanderbilt University.
Applying the tools of theoretical and computational nanoscience.

3.15 - 3.35 pm

Paolo Raiteri, Swiss Federal Institute of Technology Zurich.
Unraveling the shuttling mechanism in a photoswitchable multi-component Rotaxane.

3.35 - 3.55 pm

Ian Snook, RMIT University.
The formation and crystallization of gold nanoparticles.

4.00 - 4.30 pm

Afternoon Tea

Session 2

Systems Biology

Chair

Dave Winkler

4.30 - 5.15 pm

Dennis Bray, University of Cambridge.
Computer-based analysis of bacterial chemotaxis.

5.15 - 5.35 pm

Peter Pivonka, University of Melbourne.
Model structure and control mechanisms for bone multi-cellular units:  a theoretical study.

5.35 - 5.55 pm

Chin Wee Tan, University of Melbourne.
Wnt/β-catenin pathway: new mechanism, model comparision and sensitivity.

6.00 - 8.00 pm

Welcome Mixer
Atrium, Bio21 Institute

Wednesday 28 November 2007

8.00 - 10.30 am

Registration

Session 3

Biochemical Simulations

Chair

Herbert Treutlein.

8.30 - 9.15 am

Andy McCammon, University of California.
Integrated computational biology: from the molecule to the cell.

9.15 - 9.45 am

Dick Cramer, Tripos
Lead-hopping and beyond.

9.45 - 10.05 am

Ming S. Liu, Swinburne University of Technology.
Coarse-grained dynamics investigation of multimeric proteins.

10.05 - 10.25 am

Andrew Hung, RMIT University.
Effects of lipids on the structure and dimerisation of the amyloidogenic apoC-II (60-70) peptide.

10.25 - 10.55 am

Morning Tea - sponsored by Cytopia

Session 4

Applications in Quantum Mechanics

Chair

Nathan Hall.

10.55 - 11.40 am

Kennie Merz, University of Florida.
The role of quantum mechanics in structural biology and structure-based drug design.

11.40 - 12.10 pm

Brian Yates, University of Tasmania.
Title: TBA.

12.10 - 12.30 pm

Feng Wang, Swinburne University of Technology.
Pseudorotation of tetrahydrofuran: a story from valence orbitals.

12.30 - 12.50 pm

Nigel Aylward, Queensland University of Technology.
Specific nucleic acid base interactions determining the sequences of the original prebiotic genes.

12.50 -1.50 pm

Lunch

Session 5

DFT Methods

Chair

Ricardo Mancera.

1.50 - 2.35 pm

Bernard Delley, Paul Scherrer Institut.
Quantum mechanics for molecules, surfaces and solids.

2.35 - 3.05 pm

John Dobson, Griffith University.
Unusual aspects of dispersion forces in nanostructures.

3.05 - 3.25 pm

Oliver Warschkow, University of Sydney.
Water on the silicon (001) surface: dissociative adsorption and surface oxidation via inter-dimer reactions.

3.25 - 3.55 pm

Afternoon Tea

Session 6

Complex materials I

Chair

Billy Todd.

3.55 - 4.40 pm

Bill Hoover, University of California.
Computational physics with particles---nonequilibrium molecular dynamics and smooth particle applied mechanics.

4.40 - 5.10 pm

Jeff Reimers, University of Sydney.
A priori modelling and assignment of the Q-band transitions of chlorophyll leading to simulation of the time-resolved fluorescence of photosystem-I from green plants.

5.10 - 5.30 pm

Peter Daivis, RMIT University.
Contrasting cross-stream migration of colloidal and polymer solutions in nanoconfined flows.

5.30 - 5.50 pm

Alf Uhlheer, CSIRO.
Quantitative molecular simulations of long-time processes: fast sampling using a reversible minimum-to-minimum mapping.

6.00 - 8.00 pm

Poster and Drinks Session.
Royal Melbourne Hospital Function and Convention Centre,
Ground Floor, Royal Melbourne Hospital,
Grattan Street, Parkville,
(2 minute walk from Bio21 Institute).

Thursday 29 November 2007

Session 7

Complex Materials II

Chair

Irene Yarovsky.

8.30 - 9.15 am

Mike Finnis, Imperial College.
Title: TBA.

9.15 - 9.45 am

Debra Searles, Griffith University.
Fluctuation relations, nonequilibrium properties and free energy changes in glasses.

9.45 - 10.05 am

Nigel Marks, University of Sydney.
Thermal spike recrystallisation: molecular dynamics simulation of radiation damage in polymorphs of titania.

10.05 - 10.25

Ravi Jagadeeshan, Monash University.
Is the electrostatic blob model relevant to dilute polyelectrolyte solutions undergoing shear flow?

10.25 - 10.55 am

Morning Tea - sponsored by GSK

Session 8

Nano-materials

Chair

Bret Church.

10.55 - 11.40 am

Keith Gubbins, North Carolina State University.
Confinement effects on chemical reactions - toward an integrated rational catalyst design.

11.40 - 12.10 am

Julian Gale, Curtin University of Technology.
Nanotubes and the theoretical quest for a viable hydrogen storage material.

12.10 - 12.30 pm

Dave Henry, RMIT University.
Aluminium clusters for hydrogen storage.

12.30 - 12.50 pm

Jesper Hansen, Centre for Molecular Simulation.
Applications of molecular dynamics simulation of confined nano fluids undergoing steady and unsteady flows.

12.50 - 1.50 pm

Lunch

Session 9

Modelling Interactions with Proteins

Chair

Elizabeth Yuriev.

1.50 - 2.35 pm

Anthony Nicholls, OpenEye Scientific Software, Inc.
Knowledge, belief and ambiguity in virtual screening.

2.35 - 3.05

Quentin McDonald, Schrodinger.
Improving lead discovery: increasing speed and accuracy in virtual screening.

3.05 - 3.25 pm

Chittima Laohpongspaisan, Chulalongkorn University.
Molecular dynamic simulations of TM domain of M2 channel: structure and solvation of M2 and their drug-blocked complexes.

3.25 - 3.55

Afternoon Tea

Session 10

Computational Chemistry

Chair

David Chalmers.

3.55 - 4.40 pm

Mike Gilson, University of Maryland Biotechnology Institute.
Entropy, affinity and the design of targeted molecules.

4.40 - 5.10 pm

Denis Bucher, University of Sydney.
The effect of hydrogen-bond acceptors on the dipole moment of water molecules.

5.10 - 5.30 pm

Yun Wang, University of Sydney.
The mechanism of formation of thiol-gold self-assembled monolayers.

5.30 - 5.50 pm

Terry Lybrand, Vanderbilt University.
Cyclooxygenase reaction mechanism and ligand binding studies using quantum and molecular mechanics simulations.

7.00 - 11.00 pm

Conference Dinner
Santino's Terrace Restaurant,
166 Lygon Street, Carlton.
Booking required.
Not included in registration fee.  $70.00 per person.

Friday 30 November 2007

Session 11

Biopharmaceutical Simulations

Chair

Vidana Epa.

9.00 - 9.45 am

Yuan-Ping Pang, Mayo Clinic.
Preference of small molecules for local minimum conformations when binding to proteins.

9.45 - 10.15

Kate Burt, Pfizer.
Case studies of the application of computational chemistry techniques within the anti-infectives therapeutic area: how have the different methods impacted and what do we need to improve?

10.15 - 10.35 am

Shah Nilar, Novartis Institute for Tropical Diseases.
From data mining of a HTS assay for HIV-RT to an investigational new drug candidate.

10.35 - 11.05 am

Morning Tea

Session 12

Pharmaceutical Sciences

Chair

Paul Keller.

11.05 - 11.35 am

Swarna Patra, University of Sydney.
Modelling drug and toxin binding to ion channels.

11.35 - 11.55 am

David Manallack, Monash University.
The pKa distribution of drugs.

11.55 - 12.15 pm

Jun Zeng, Cytopia.
Computational drug design of a potent Jak2 inhibitor.

12.15 - 12.35 pm

Iain MacDougall, University of Newcastle.
Selective pharmacophore design, database searching and in vitro testing of novel modulators for α1 adrenoceptors.

12.35 pm

Brian Smith, Chair, MM2207 Organising Committee.
Close.