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Properties to Prediction

Properties to Prediction. Rensselaer Polytechnic Institute • Northwestern University. Property Descriptors. Our focus is to develop descriptors that: • Capture surface properties (So that eventual surface-surface descriptors are possible) • Capture polymer chain flexibility / stiffness.

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Properties to Prediction

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  1. Properties to Prediction • Rensselaer Polytechnic Institute • Northwestern University

  2. Property Descriptors Our focus is to develop descriptors that: • Capture surface properties (So that eventual surface-surface descriptors are possible) • Capture polymer chain flexibility / stiffness. Validation We can look at monomer or polymer chain properties

  3. Surface-Based Descriptors • Build off of existing frameworks. • Leverage Our Software /Scripting Abilities. • Descriptors must make sense. • Proof in validated predictions. For demonstration purposes, slides only look at a single polymer / structure’s descriptors.

  4. Poly(N,N'-(p,p'-oxydiphenylene)pyromellitimide) - Monomer Surface Properties Tg ~ 672°K Motivation: Descriptions of these surface properties should be related to enthalpy. MOE Active Lone Pair surface Properties can be divided into RGB colors, or gray “intensities” and histograms of these properties form the basis of our surface descriptors. MMFF94x forcefield & minimized geometry Properties of each surface vertex are stored as R,G,B values tagged with the X,Y,Z coordinates of each surface vertex. illustration only

  5. Poly(N,N'-(p,p'-oxydiphenylene)pyromellitimide) - Monomer Surface Properties Tg ~ 672°K Motivation: Descriptions of these surface properties should be related to enthalpy. MOE Lipophilicity Surface Properties can be divided into RGB colors, or gray “intensities” and histograms of these properties form the basis of our surface descriptors. MMFF94x forcefield & minimized geometry Properties of each surface vertex are stored as R,G,B values tagged with the X,Y,Z coordinates of each surface vertex. illustration only

  6. Poly(N,N'-(p,p'-oxydiphenylene)pyromellitimide) - Monomer Surface Properties Tg ~ 672°K Motivation: Descriptions of these surface properties should be related to enthalpy. MOE Electrostatic Potential Surface Properties can be divided into RGB colors, or gray “intensities” and histograms of these properties form the basis of our surface descriptors. MMFF94x forcefield & minimized geometry Properties of each surface vertex are stored as R,G,B values tagged with the X,Y,Z coordinates of each surface vertex. illustration only

  7. Conformational Descriptors • Build off of existing frameworks. • Leverage Our Software /Scripting Abilities. • Descriptors must make sense. • Proof in validated predictions. For demonstration purposes, slides only look at a single polymer / structure’s descriptors.

  8. CONFORMATIONAL DESCRIPTORS Conformers were generated on 10-mer structures via stochastic conformational search 10,000 structure limit, all other defaults in MOE 2009.10 -- MMFF94x forcefield used In total: 178,172 conformations generated, over 157 out of 162 structures

  9. Future Directions • RMSD descriptors: evaluating relative confromational energies • Chain-Chain interactions, moving towards Schadler group data • Integration w/ FEM modeling • Fully-integrated modeling.

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