Source data for MD simulations of P450 decarboxylases

This repository contains: Initial and final structures for all systems/replicas presented in the manuscript; Topologies and index files for each system; MD parameter (.mdp) files for the production run; The charmm36 forcefield parameter set. All simulations were performed using Gromacs 2022.3.

Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2024-12-03
DOI
https://doi.org/10.5281/zenodo.14265678
Primary Topic
Pharmacogenetics and Drug Metabolism
Type
article
Field-Weighted Citation Impact
0.00
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article

Source data for MD simulations of P450 decarboxylases

Zenodo (CERN European Organization for Nuclear Research)
Pharmacogenetics and Drug Metabolism
article

Source data for MD simulations of P450 decarboxylases

article en

Abstract

This repository contains: Initial and final structures for all systems/replicas presented in the manuscript; Topologies and index files for each system; MD parameter (.mdp) files for the production run; The charmm36 forcefield parameter set. All simulations were performed using Gromacs 2022.3.

Zenodo (CERN European Organization for Nuclear Research)
Openalex Percentile: Top 59%
Pharmacogenetics and Drug Metabolism
DOIOpen Access PDFOpenAlex
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Source data for MD simulations of P450 decarboxylases · Zenodo (CERN European Organization for Nuclear Research) (2024) | TGRS Research Map | TGRS