developing reusable software infrastructure – middleware – for multiscale modeling wilfred w....
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Developing Reusable Software Infrastructure – Middleware –
for Multiscale Modeling
Wilfred W. Li, Ph.D. National Biomedical Computation ResourceCenter for Research in Biological SystemsSan Diego Supercomputer CenterUniversity of California, San Diego
Modeling Synaptic Activity
crossbridge
lattice
multicellular
filament
ventricles
Modeling the Heart
Transformation Based Backprojection for Volume Reconstruction (TxBR)
Enabling Biomedical Applications with Grid Technology -- Cyberinfrastructure
Cyberinfrastructure: raw resources, middleware and execution environment
NBCR Rocks Clusters
Virtual Organizations Web Service
KEPLER
Workflow Management
Vision Virtual Filesystem
Service Oriented Architecture
Opal: Web Service Wrapper
GAMA – Grid Account Management Architecture
K. Mueller
Rapid Grid Deployment
Web Service based Workflow Composition
S. Krishnan
Opal WSRF Operation Provider
K. Ichikawa
Opal Web services in Vision
M. Sanner
PMV developments
• Secure web servicesfor AutoDock on NBCR cluster
Ligand Protein Interaction Using Web Services – GEMSTONE
• Baldridge, Greenberg, Amoreira, Kondric• GAMESS Service
– More accurate Ligand Information
• LigPrep Service– Generation of Conformational Spaces
• PDB2PQR Service– Protein preparation
• APBS Service– Generation of electrostatic information
• QMView Service– Visualization of electrostatic potential file
• Applications:– Electrostatics and docking– High-throughput processing of ligand-protein
interaction studies– Use of small molecules (ligands) to turn on or
off a protein function
My WorkSphere Overview
My WorkSphere
• Test platform for portlets– Integrate open source solutions for rich functionalities– Customized solutions based on generic web services
• Rapid application deployment using Opal
• Technology from TeleScience Project– ATOMIC– Session management– Data storage
• New development– Generic user interface definition language
• Describe application I/O parameters
– Workflow monitor– Job Provenance
Workflow Management
• Use of Opal WS wrapper for rapid application deployment– Possible to add data type mapping– Leverage semantic web technology for interoperability
• Use of Strongly Typed web service for data integrity, and better integration of WS based workflow
• Data Integration– XML schema definition for data
• Required for database storage, query and interface layer
– What other standards to adopt and integrate using different namespaces
• The bottom line:– WS enables workflow composition using tools such as KEPLER,
TAVERNA, Vision in a visual environment (programming still required)– Reusable services by many other clients– Separation of data access and computation
Integrating Image Analysis, Mesh Generation, and Simulation
• Pipeline
Image Pre-processing
FeatureExtraction
GeometricModeling
PhysicalModeling
Simulation
Z. Yu
- Different methods of structure generation
-Reduction of snapshots
Relaxed Complex Method and Virtual Screening
AutoDock
Set of docked complexes, BEs
Post-processing ranking schemes
Ligand PDBs
Ligands
ZINC
available
ACD NCI
N/A
Org. synth
Receptor xtal struct
Explicit MD
Snapshot 10 ps
Receptor ensemble
R. Amaro
Virtual Cell – Continuity Integration Plans
Objective: Develop utilities and computing infrastructure to join the model authoring environment of Virtual Cell with the parallel computing capabilities of Continuity
Virtual Cell Continuity
• Graphical, intuitive model authoring
• Database of existing cell models
• Dynamic compilation of cell model descriptions
• Highly accessible parallel solvers
Proposed development activities:
• Create VCell utilities to export Continuity-ready cell model and geometry descriptions
• Deploy Continuity as a grid-based parallel solving engine accessible by VCell
Cell models for Continuity
Access to parallel solvers for VCell A. McCulloch
Continuity Data Format – Beeler-Reuter 1977
• Stuart Campbell