About APPAS
Advanced Polymer Property Analysis System
Cite Us
APPAS - Automated Polymer Property Analysis System is part of the InsilicoSigma computational platform. A formal platform-level citation is in preparation; until it is published, please attribute results as follows:
- Tool name: APPAS
- Platform: InsilicoSigma (insilicosigma.com)
- Access date: the date you ran your analysis (the platform is under active development; results may differ between releases).
Example acknowledgement: "Analyses were performed using APPAS on the InsilicoSigma platform (insilicosigma.com), accessed [DATE]."
Underlying methodology you should also cite:
polyBERT (Kuenneth & Ramprasad, npj Comput Mater 2023), GROMACS (Abraham et al., SoftwareX 2015), OPLS-AA force field (Jorgensen et al., JACS 1996).
For a citable preprint or DOI as soon as one is issued, please contact the authors.
Overview
APPAS (Advanced Polymer Property Analysis System) is a specialized platform for polymer design, characterization, and property prediction.
The platform enables researchers to build custom polymers from monomer units, predict their physicochemical properties, and analyze structure-property relationships for material design applications.
System Architecture
Core Components
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Polymer Builder Engine
Interactive polymer construction from monomer units with customizable sequences
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Structure Generation Module
Automated generation of polymer structures with proper bonding and topology
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Property Prediction Framework
Calculates thermal, mechanical, and chemical properties using molecular descriptors
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Monomer Template Library
Extensive collection of common monomers with validated SMILES structures
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Quality Control System
Validates structures and identifies potential issues in polymer design
Key Principles
Design Philosophy
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Modular Design
Build complex polymers from simple monomer building blocks
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Rapid Prototyping
Quickly evaluate multiple polymer designs and compositions
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Structure-Property Relationships
Connect molecular structure to macroscopic material properties
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User-Friendly Interface
Intuitive polymer design without requiring expert computational knowledge
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Reproducibility
Save and share polymer designs with complete structural information
Design Workflow
Monomer Selection
Choose monomers from the template library or define custom monomers using SMILES notation. Support for both homopolymers and copolymers.
Sequence Definition
Specify the polymer sequence by defining the number of repeat units for each monomer. Interactive builder guides the construction process.
Structure Generation
APPAS automatically generates the complete polymer structure with proper connectivity, stereochemistry, and end groups.
Property Calculation
Predict thermal properties (Tg, Tm), mechanical properties (density, solubility parameters), and chemical properties (reactivity, degradation).
Results & Export
Visualize polymer structures, review predicted properties, and export data in multiple formats (PDB, MOL2, CSV, JSON) for further analysis.
Predicted Properties
Thermal Properties
- Glass Transition Temperature (Tg)
- Melting Temperature (Tm)
- Thermal Decomposition Temperature
- Heat Capacity
- Thermal Conductivity
Mechanical Properties
- Density
- Solubility Parameters
- Cohesive Energy Density
- Free Volume
- Molecular Weight Distribution
Chemical Properties
- Crystallinity Index
- Polarity
- Chemical Reactivity
- Biodegradability Index
- Solvent Compatibility
Key Features
Interactive Builder
Drag-and-drop interface for intuitive polymer construction
Monomer Library
Extensive collection of validated monomer templates
Property Prediction
Comprehensive thermal, mechanical, and chemical property calculations
3D Visualization
Interactive 3D structure viewer for polymer analysis
Job History
Track and revisit previous polymer designs
Multi-format Export
Export structures and data in PDB, MOL2, CSV, JSON formats
Applications
Drug Delivery Systems
Design biodegradable polymers for controlled drug release applications
Biodegradable Plastics
Develop environmentally-friendly polymer materials with desired degradation profiles
Coatings & Adhesives
Optimize polymer formulations for adhesion, durability, and compatibility
Functional Materials
Design polymers with specific electronic, optical, or mechanical properties