All research related to generating QM datasets.
Technical issues should be documented here: Technical issues
Ongoing
Project | Summary | Driver | Status | ||||||
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Sampling conformers using MD to generate a maximally diverse set for force field fitting |
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Supplementing ESP datasets with molecules containing iodine |
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Fragments of the PDB/CCD and a DNA dataset |
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Past
Project | Summary | Driver | Status | ||||||
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Benchmarking different levels of QM theory to achieve the best balance between computational expense and accuracy |
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Generation of a TorsionDrive dataset using scaffolds and substituents |
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Whether using constraints vs restraints on atoms generates artificially high energy barriers |
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Computing boron data for fitting parameters |
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