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Driver | Alexandra McIsaac |
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Approver | Lily Wang Brent Westbrook (Unlicensed) |
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Contributors | ? | |
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Other stakeholders | David Mobley , Michael Gilson , Michael Shirts , Daniel Cole |
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Objective | A neural network charge model that can assign conformer-independent charges to both small molecules and large systems, at a higher level of theory than AM1BCC |
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Time frame | ? |
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Key outcomes | A neural network charge model that: Is trained on data with a higher level of QM theory than AM1-BCC, with polarization effects from a solvent model Can accurately assign charges to small molecules and large systems at a reasonable speed Assigns charges that perform better in simulation than AM1-BCC Corrects issues with sulfur and phosphorus charges
A force field incorporating: NAGL2 charges re-trained vdW terms re-trained valence terms
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Key metrics | Equivalent or better testing error compared to NAGL Improved performance on “real-world” benchmarks compared to NAGL/AM1BCC-ELF10 (e.g. solvation free energies, protein-ligand benchmarks, or other similar targets), especially for hypervalent atoms
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Status | | Status |
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| colour | Yellow |
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| title | In progress |
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GitHub repo | |
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Slack channel | https://openforcefieldgroup.slack.com/archives/CDR1P66Q2 |
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Designated meeting | FF fitting meeting |
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Released force field | |
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Publication | |
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In order to accurately model electrostatics, we wish to train a graph neural network charge model which solves these problems. We will train the GNN to a higher level of QM theory, to more accurately capture the electrostatics of complicated systems like hypervalent atoms. We will model the effects of solvent polarization directly by using a solvent model.
🎯 Scope
Must have: | Neural network charge model that performs better than or equivalent to AM1BCC-ELF10 on very small molecules, small molecules, and proteins, lipids, and nucleic acids Minimum element set includes all currently covered atoms Charge assignment speed must be faster than AM1-BCC Assigned charges must reproduce QM ESPs and dipoles better than NAGL1/AM1-BCC Assigned charges must reproduce “real world” benchmarks like solvation free energies and protein-ligand binding better than NAGL1/AM1-BCC Must provide reasonable/physical charges for “buried atoms” e.g. atoms that are not solvent accessible and often are assigned unphysical charges with unrestrained ESP fitting methods
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Nice to have: | Expand element coverage to include B, Si, maybe metals? Incorporating virtual sites
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Not in scope: | |
⚙️ Project Approaches
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| allChildren | true |
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| excerptType | simple |
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