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Monash University

Monash Institute of Pharmaceutical Sciences

About
  • Our impact
  • Our collaborations
  • Drug discovery
  • Business development activities
  • Institute leadership
  • Doctoral program
  • EMCR Committee
  • Her Research Matters
  • MOSAIC
  • Find a researcher
  • Contact us
Themes
  • Drug Discovery Biology
  • Medicinal Chemistry
  • Centre for Drug Candidate Optimisation
  • Drug Delivery Disposition and Dynamics
  • Centre for Medicine Use and Safety
Therapeutic Program Areas
  • Neuroscience and Mental Health
  • Cardiovascular and Metabolic Health
  • Global Health
Platforms
Major Research Initiatives
  • CCeMMP
  • MedChem Australia
  • ARC Centre for Fragment-Based Design (ARC CFBD)
  • mRNA Initiatives
News & events
More
Monash University
  • Themes
    • Drug Discovery Biology
      • About us
      • Research labs
        • Analytical & Structural Neuropharmacology
        • Cancer Neural-Immune
        • Cardiac GPCR Biology
        • Cardio-Metabolic Physiology
        • Cardiovascular Pharmacology
        • Endocrine & Neuropharmacology
        • GPCR EcoPharmacology
        • Heart Failure Pharmacology
        • Integrated Neurogenic Mechanisms
        • Male Reproductive Pharmacology
        • Metabolic GPCR biology
        • Molecular & Translational Drug Discovery
        • (Pseudo) Kinase Signalling
        • Spatial Organisation of Signalling
        • Stem Cell Biology
        • Structural DynOmics
      • Therapeutic areas
      • PhD program
      • Research capabilities
    • Medicinal Chemistry
      • About us
      • Research groups
        • Barca Group
        • Capuano Group
        • Chalmers Group
        • Flynn Group
        • Jörg Group
        • Kaur Group
        • Peptide Therapeutics
        • Priebbenow Group
        • Scammells Group
        • Scanlon Group
        • Shi Group
        • Smedley Lab
        • Watson Group
      • Research areas
      • PhD program
      • Capabilities and research platforms
    • Centre for Drug Candidate Optimisation
      • CDCO Platform
        • About us
        • News
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        • Infrastructure
        • Our team
        • Work with us
        • Publications
        • TIA Pipeline Accelerator Voucher Program
      • CDCO Academic Node
        • Our Research
        • Our Team
        • Publications
    • Drug Delivery Disposition and Dynamics
      • About us
      • Research groups
        • Boyd Group
        • Cao Group
        • Creek Group
        • Johnston Group
        • Kempe Group
        • Landersdorfer Group
        • McIntosh Group
        • Pouton Group
        • Quinn Group
        • Tang Group
        • Trevaskis Group
        • Voelcker Group
        • Whittaker Group
      • Research areas
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      • Capabilities and research platforms
    • Centre for Medicine Use and Safety
      • About
      • Research groups
        • Pharmacoepidemiology
        • Pharmacometrics
        • Pharmacotherapy
        • Health services research
        • Health economics and policy evaluation research
        • Deprescribing
        • Aged care services
      • Capabilities and tools
      • Major projects, trials and guidelines
        • Clinical Practice Guidelines for the Appropriate Use of Psychotropic Medications
      • PhD program

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Publications

Key publications

SC24 2024

Breaking the million-electron and 1 EFLOP/s barriers: Biomolecular-scale Ab initio molecular dynamics using MP2 potentials

The Journal of Chemical Physics 2020

Recent developments in the general atomic and molecular electronic structure system

The Journal of Chemical Physics 2023

Toward an extreme-scale electronic structure system

Learn  more

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