Published July 10, 2023 | Version v1.1
Dataset Open

How to Compute Atomistic Insight in DFT clusters: the REG-IQA Approach

Authors/Creators

  • 1. University of Manchester

Description

Dataset for the paper "How to Compute Atomistic Insight in DFT clusters: the REG-IQA Approach" published to Journal of Chemical Information and Modelling.

The Dataset contains all the AIMAll calculations for each step of the intrinsic reaction coordinate of the HIV Protease hydrolysis described in the main manuscript and .xlsx files for all the REG-IQA results of the analyses pursued.

Files

REG-IQA-lite_SI.zip

Files (1.0 GB)

Name Size
md5:bebfbf362b111694ab051a307370352f
1.0 GB Preview Download

Additional details

Related works

Is metadata for
10.1021/acs.jcim.3c00404 (DOI)