Create 6XHM_PF00835231_TS_DFT_and_semiempirical_methods.yml

MolSSI / covid

MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store

https://covid.molssi.org

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Create 6XHM_PF00835231_TS_DFT_and_semiempirical_methods.yml #267

Closed Carlos-A-Ramos-G closed 2 years ago

Carlos-A-Ramos-G commented 2 years ago

Description

This yml file contains the information related to the Transition State structures obtained at DFT and semi-empirical methods for the inhibitions of the 3CLpro of SARS-CoV-2 by the inhibitor PF00835231

Status

[x] YAML file for each piece of data
[x] Ready to go