Dry trajectories and topologies files of DENV virus inhibitory activity from molecular dynamics simulation

kamal Tabti; Larbi Elmchichi; Abdelouahid Sbai; Hamid Maghat; Mohammed Bouachrine; Tahar Lakhlifi

doi:10.5281/zenodo.7046785

Published September 3, 2022 | Version v1

Journal article Open

Dry trajectories and topologies files of DENV virus inhibitory activity from molecular dynamics simulation

1. University Moulay Ismail Faculty of sciences Meknes
2. Université Moulay Ismail, Université Sultan Moulay Slimane

Dataset Molecular Dynamics simulations with OPLS3e force field of DENV virus inhibitory activity from to the preprint/paper "HQSAR, CoMFA, CoMSIA docking studies and simulation MD on quinazolines/quinolines derivatives for DENV virus inhibitory activity" using Maestro (Schrödinger, LLC, New York, NY, 2018).

The files include: Raw Desmond trajectory files, topologies and all other files generated during the MD simulation of the compounds N21 and N25.

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Files (757.0 MB)

Name	Size
Desmond trajectory files of the MD simulations and topology of least active(N25).rar md5:05d6a20de7453fb286f94afe91679ecf	378.0 MB	Download
Desmond trajectory files of the MD simulations and topology of most active(N21).rar md5:a5ada4342515715c06f139bf87df08f1	379.1 MB	Download

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License: Creative Commons Attribution 4.0 International

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Created: September 3, 2022
Modified: September 4, 2022

Dry trajectories and topologies files of DENV virus inhibitory activity from molecular dynamics simulation

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Files

Files (757.0 MB)