network for computational nanotechnology - engineered ......network for computational nanotechnology...

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Network for Computational Nanotechnology - Engineered nanoBIO Node Network for Computational Nanotechnology - Engineered nanoBIO Node (NCN 1720625) (NCN 1720625) Vikram Jadhao, Paul Macklin, Andy Somogyi, James Glazier, Trevor Douglas, Marlon Pierce, Geoffrey Fox Vikram Jadhao, Paul Macklin, Andy Somogyi, James Glazier, Trevor Douglas, Marlon Pierce, Geoffrey Fox Intelligent Systems Engineering, Pervasive Technology Institute, and Department of Chemistry, Indiana University Intelligent Systems Engineering, Pervasive Technology Institute, and Department of Chemistry, Indiana University PhysiCell:nanoBIO NP Characterizaon Lab Extract NP Properties in Bioenvironments NP Shape Lab Design Application- specific NP Shapes NP Self-Assembly Lab Engineer NP Clusters to Interface with Cells NP-Cell Simulator Predict NP-mediated Cellular Response Physics-based Agent Model for 10 6 + Cells 10 – 50 nm 0.5 – 20 nm 50 – 1000 nm 1 – 100 m 10 – >1000 m Multiscale and Integrated Computational Tools Rationale and Goals Community Involvement and Outreach o User-Informed Spiral Development o Developer Support via Frameworks o nanoBIO Hackathons o Open-sourced on GitHub o XSEDE Integration for Scalability o Interaction with SGCI to Target MSI o Summer and All-year REUs o Use in Courses; Online Education o Annual Engineered nanoBIO Workshop

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Page 1: Network for Computational Nanotechnology - Engineered ......Network for Computational Nanotechnology - Engineered nanoBIO Node (NCN 1720625) Vikram Jadhao, Paul Macklin, Andy Somogyi,

Network for Computational Nanotechnology - Engineered nanoBIO NodeNetwork for Computational Nanotechnology - Engineered nanoBIO Node(NCN 1720625)(NCN 1720625)

Vikram Jadhao, Paul Macklin, Andy Somogyi, James Glazier, Trevor Douglas, Marlon Pierce, Geoffrey FoxVikram Jadhao, Paul Macklin, Andy Somogyi, James Glazier, Trevor Douglas, Marlon Pierce, Geoffrey Fox

Intelligent Systems Engineering, Pervasive Technology Institute, and Department of Chemistry, Indiana University Intelligent Systems Engineering, Pervasive Technology Institute, and Department of Chemistry, Indiana University

PhysiCell:nanoBIONP Characterization Lab

Extract NP Properties in Bioenvironments

NP Shape Lab

Design Application-specific NP Shapes

NP Self-Assembly Lab

Engineer NP Clusters to Interface with Cells

NP-Cell Simulator

Predict NP-mediated Cellular Response

Physics-based Agent Model for 106 + Cells

10 – 50 nm0.5 – 20 nm 50 – 1000 nm 1– 100 m 10– >1000 m

Multiscale and Integrated Computational Tools

Rationale and Goals

Community Involvement and Outreacho User-Informed Spiral Developmento Developer Support via Frameworkso nanoBIO Hackathons

o Open-sourced on GitHubo XSEDE Integration for Scalabilityo Interaction with SGCI to Target MSI

o Summer and All-year REUso Use in Courses; Online Educationo Annual Engineered nanoBIO Workshop