QM Data Generation

All research related to generating QM datasets.

Technical issues should be documented here: Technical issues

Ongoing

Project

Summary

Driver

Status

Project

Summary

Driver

Status

Diverse conformer sampling through MD

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

@Pavan Behara

On hold

Computing Iodine fragments

Supplementing ESP datasets with molecules containing iodine

 

Not started

Additional biopolymer data

Fragments of the PDB/CCD and a DNA dataset

 

Not started

 

 

 

 

 

Past

Project

Summary

Driver

Status

Project

Summary

Driver

Status

QM Theory Benchmark

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

@Pavan Behara

Complete

Generation of simple molecule set using Constructure

Generation of a TorsionDrive dataset using scaffolds and substituents

@Hyesu Jang

Complete

Constraints on non-driven atoms in TorsionDrives

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

@Chapin Cavender

Complete

Boron parameters in force fields

 

 

Computing boron data for fitting parameters

@Joshua Horton

Complete