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Dataset supporting the University of Southampton Doctoral Thesis "Protein-ligand binding free energies from Ab-Initio quantum mechanical calculations".

Dataset supporting the University of Southampton Doctoral Thesis "Protein-ligand binding free energies from Ab-Initio quantum mechanical calculations".
Dataset supporting the University of Southampton Doctoral Thesis "Protein-ligand binding free energies from Ab-Initio quantum mechanical calculations".
This dataset is supporting the University of Southampton Doctoral Thesis "Protein-ligand binding free energies from Ab-Initio quantum mechanical calculations". The data included are the input and output files required to run the computational simulations that are described in my thesis. The data includes: /Amber20_Inputs: Input files for MM-PBSA/GBS and NMODE calculations for Amber20 /MM-GBSA: MM-GBSA output energies /MM-PBSA: MM-PBSA output energies /Nmode_Energies: Nmode output energies.
University of Southampton
Gundelach, Lennart
a091b82a-bae9-416e-b3dd-c046eda60a38
Gundelach, Lennart
a091b82a-bae9-416e-b3dd-c046eda60a38

Gundelach, Lennart (2022) Dataset supporting the University of Southampton Doctoral Thesis "Protein-ligand binding free energies from Ab-Initio quantum mechanical calculations". University of Southampton doi:10.5258/SOTON/D2690 [Dataset]

Record type: Dataset

Abstract

This dataset is supporting the University of Southampton Doctoral Thesis "Protein-ligand binding free energies from Ab-Initio quantum mechanical calculations". The data included are the input and output files required to run the computational simulations that are described in my thesis. The data includes: /Amber20_Inputs: Input files for MM-PBSA/GBS and NMODE calculations for Amber20 /MM-GBSA: MM-GBSA output energies /MM-PBSA: MM-PBSA output energies /Nmode_Energies: Nmode output energies.

Text
D2690_thesis_readme.txt - Dataset
Available under License Creative Commons Attribution.
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Archive
ESI_JCIM_main.zip - Dataset
Available under License Creative Commons Attribution.
Download (989MB)

More information

Published date: 2022
Related URLs:
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Identifiers

Local EPrints ID: 478636
URI: http://eprints.soton.ac.uk/id/eprint/478636
DOI: doi:10.5258/SOTON/D2690
PURE UUID: 258c089d-cc22-4660-9908-1ef2041ec352
ORCID for Lennart Gundelach: ORCID iD orcid.org/0000-0002-7888-8818

Catalogue record

Date deposited: 06 Jul 2023 16:36
Last modified: 08 Jul 2023 01:53

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Contributors

Creator: Lennart Gundelach ORCID iD

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