QM Data Generation

Diverse conformer sampling through MD

Sampling conformers using MD to generate a maximally diverse set for force field fitting

@Pavan Behara

status:On hold

Computing Iodine fragments

Supplementing ESP datasets with molecules containing iodine

status:Not started

Additional biopolymer data

Fragments of the PDB/CCD and a DNA dataset

status:Not started

QM Theory Benchmark

Benchmarking different levels of QM theory to achieve the best balance between computational expense and accuracy

@Pavan Behara

status:Complete

Generation of simple molecule set using Constructure

Generation of a TorsionDrive dataset using scaffolds and substituents

@Hyesu Jang

status:Complete

Constraints on non-driven atoms in TorsionDrives

Whether using constraints vs restraints on atoms generates artificially high energy barriers

@Chapin Cavender

status:Complete

Boron parameters in force fields

Computing boron data for fitting parameters

@Joshua Horton

status:Complete

• NCI-250K Boron dataset