Diverse conformer sampling through MD

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

Pavan Behara

Computing Iodine fragments

Supplementing ESP datasets with molecules containing iodine

Additional biopolymer data

Fragments of the PDB/CCD and a DNA dataset

QM Theory Benchmark

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

Pavan Behara

Generation of simple molecule set using Constructure

Generation of a TorsionDrive dataset using scaffolds and substituents

Hyesu Jang

Constraints on non-driven atoms in TorsionDrives

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

Chapin Cavender

Boron parameters in force fields

Computing boron data for fitting parameters

Joshua Horton

• NCI-250K Boron dataset